GENERAL INFO

Title: S_4_P_1_4_O_P_1_4_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487710
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6OS
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 0

Bond distances

Atom1 Atom2 Distance
S1 O8 1.490900
S1 C2 1.801067
S1 H9 1.376726
C2 C7 1.382913
C2 C3 1.386449
C3 C4 1.385389
C3 H10 1.084051
C4 H11 1.081728
C4 C5 1.388608
C5 H12 1.081798
C5 C6 1.386912
C6 C7 1.388429
C6 H13 1.081996
C7 H14 1.082458

Total SCF energy

Value Units
Total Energy -704.48530385 Eh
Nuclear Repulsion 412.04940592 Eh
Electronic Energy -1116.53470978 Eh
One Electron Energy -1782.55488775 Eh
Two Electron Energy 666.02017798 Eh
Potential Energy -1407.79870779 Eh
Kinetic Energy 703.31340394 Eh
Virial Ratio 2.00166626
MP2 Energy -705.2069431 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.98916 4.90954 -1.07962
y -1.53848 0.40993 -1.12855
z 2.51973 -1.99222 0.52751
μ [Debye] 4.19009

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -704.48530385 Eh
Dispersion correction -0.01119874 Eh
Final Single Point Energy -705.21814184 Eh
Nuclear Repulsion 412.04940592 Eh
MP2 Energy -705.2069431 Eh

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