GENERAL INFO

Title: S_6_R_1_6_R_1_6_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487737
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10S
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
C1 S2 1.675810
C1 C9 1.433943
C1 C13 1.425598
S2 C3 1.675773
C3 C8 1.433882
C3 C4 1.425846
C4 C5 1.364574
C4 H14 1.081138
C5 C6 1.411738
C5 H15 1.081589
C6 H16 1.083448
C6 C7 1.401389
C7 C8 1.368273
C7 H17 1.081327
C8 H18 1.084441
C9 H19 1.084418
C9 C10 1.368418
C10 C11 1.401367
C10 H20 1.081371
C11 H21 1.083445
C11 C12 1.411915
C12 H22 1.081592
C12 C13 1.364648
C13 H23 1.081120

Total SCF energy

Value Units
Total Energy -859.11921093 Eh
Nuclear Repulsion 789.40177115 Eh
Electronic Energy -1648.52098209 Eh
One Electron Energy -2707.78621763 Eh
Two Electron Energy 1059.26523554 Eh
Potential Energy -1716.66039790 Eh
Kinetic Energy 857.54118697 Eh
Virial Ratio 2.00184017
MP2 Energy -860.18790905 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.06715 -0.07431 -0.00716
y 4.02186 -3.65228 0.36958
z -1.51440 1.36793 -0.14647
μ [Debye] 1.01065

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -859.11921093 Eh
Dispersion correction -0.02106467 Eh
Final Single Point Energy -860.20897372 Eh
Nuclear Repulsion 789.40177115 Eh
MP2 Energy -860.18790905 Eh

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