Orca Labs 7 UVVIS IR Raman

5/22/2018 Orca Labs 7 UVVIS IR Raman

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5Note that lowercasesymbols are used to represent one-electron functions and uppercasesymbols are used torepresent many-electron states.


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9 Neese, F.; Zumft, W.G.; Antholine, W.E.; Kroneck, P.M.H.; (1996) J. Am. Chem. Soc., 118, 8692-8699;

Farrar, J.; Neese, F.; Lappalainen, P.; Kroneck, P.M.H.; Saraste, M.; Zumft, W.G.; Thomson, A.J. ( 1996) J.Am. Chem. Soc.118:11501-11514.


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12The FC principle can be rigorously derived only for diatomic harmonic PESs and for many-atom moleculesand more complicated shapes of the PESs it should be used with caution.


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## Calculate absorption spectrum of the cis isomer of the# monoprotonated azonium form of methyl orange molecule#

! RKS BP86 RI SV(P)+ TightScf cosmo(water)

%basis Aux Auto end

%tddftmode riintsNRoots 10MaxDim 200triplets false

end

* int 0 1S 0 0 0 0.000000 0.000 0.000O 1 0 0 1.503294 0.000 0.000

O 1 2 0 1.505496 113.903 0.000O 1 2 3 1.504846 113.963 132.114C 1 2 3 1.821147 105.823 246.180C 5 1 2 1.412488 118.923 184.915H 6 5 1 1.101906 119.884 1.391C 6 5 1 1.396656 120.278 181.201H 8 6 5 1.099690 121.170 179.947C 8 6 5 1.415430 119.104 359.943C 5 1 2 1.405438 120.673 5.790H 11 5 1 1.101105 119.344 358.753C 11 5 1 1.401946 119.910 178.849H 13 11 5 1.102862 120.413 180.017N 10 8 6 1.407048 121.294 179.582

N 15 10 8 1.292068 122.718 359.407C 16 15 10 1.355081 121.021 180.663C 17 16 15 1.435712 115.336 179.613H 18 17 16 1.101331 117.832 0.440C 18 17 16 1.379608 121.689 180.593H 20 18 17 1.098042 118.873 179.922C 20 18 17 1.441237 120.588 0.036C 17 16 15 1.438195 126.765 359.889H 23 17 16 1.102101 121.369 359.401C 23 17 16 1.379013 120.789 179.375H 25 23 17 1.098225 118.466 180.009N 22 20 18 1.355001 121.367 179.530C 27 22 20 1.466602 120.443 359.964

H 28 27 22 1.112145 110.957 60.750H 28 27 22 1.105488 109.004 180.193H 28 27 22 1.112207 110.954 299.654C 27 22 20 1.467211 120.863 180.183H 32 27 22 1.111950 111.045 299.134H 32 27 22 1.105431 108.919 179.800H 32 27 22 1.111988 111.009 60.471H 15 10 8 1.037594 115.838 179.885

*


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## Calculate absorption spectrum of the cis isomer of the# alkaline form of methyl orange molecule#

! RKS BP86 RI SV(P)+ TightScf cosmo(water)

%basis Aux Auto end

%tddftmode riintsNRoots 10MaxDim 200triplets false

end

* int -1 1S 0 0 0 0.000000 0.000 0.000

O 1 0 0 1.505131 0.000 0.000O 1 2 0 1.506757 113.600 0.000O 1 2 3 1.506150 113.681 131.250C 1 2 3 1.818920 106.015 245.700C 5 1 2 1.413708 118.996 185.848H 6 5 1 1.102898 119.621 1.627C 6 5 1 1.396697 120.074 181.327H 8 6 5 1.100787 121.258 179.965C 8 6 5 1.422751 120.253 359.920C 5 1 2 1.405535 120.698 6.867H 11 5 1 1.101648 119.146 358.587C 11 5 1 1.403465 119.673 178.764H 13 11 5 1.102720 121.111 179.947

N 10 8 6 1.410630 124.803 179.669N 15 10 8 1.282691 114.919 359.230C 16 15 10 1.393811 116.204 180.367C 17 16 15 1.420530 116.764 179.724H 18 17 16 1.102756 118.044 0.310C 18 17 16 1.392566 121.688 180.427H 20 18 17 1.098954 118.761 179.958C 20 18 17 1.434004 120.756 0.043C 17 16 15 1.424999 125.381 0.000H 23 17 16 1.101255 118.390 359.646C 23 17 16 1.389114 121.131 179.553H 25 23 17 1.099517 118.637 179.995N 22 20 18 1.371544 121.464 179.666

C 27 22 20 1.460234 120.164 359.930H 28 27 22 1.114577 111.584 60.709H 28 27 22 1.106833 109.151 180.161H 28 27 22 1.114654 111.583 299.634C 27 22 20 1.460612 120.462 180.172H 32 27 22 1.114413 111.662 299.198H 32 27 22 1.106774 109.075 179.828H 32 27 22 1.114474 111.629 60.462*


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## Calculate the lowest energy optical transitions# in d-(+)-camphor#

! RKS BP86 RI SV(P)+ cosmo(ethanol)

%basis Aux auto end

%tddfttda truemode riintsNRoots 3MaxDim 300triplets false

end

* xyz 0 1O 1.877429 6.781782 7.163138C 1.373114 7.681449 4.918091C 1.308771 7.598232 6.450938C 0.405529 8.751374 6.913391C 0.099863 9.480852 5.585535H -0.775079 10.160694 5.637362C 1.406490 10.155015 5.090954H 1.881650 10.771421 5.884999H 1.199121 10.824910 4.228371C 2.287481 8.937404 4.662510H 3.248107 8.870379 5.216696H 2.533414 8.970132 3.578223

C -0.026564 8.284845 4.609006H -0.862265 7.593915 4.861784H -0.124454 8.594531 3.544670C 1.813380 6.399538 4.228001H 1.886092 6.541741 3.126493H 1.097222 5.570740 4.426288H 2.810451 6.077492 4.602254H -0.517516 8.317884 7.364558H 0.900650 9.367303 7.696537

*


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Orca Labs 7 UVVIS IR Raman