GENERAL INFO

Title: S_33_P_1_33_O_P_1_33_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487590
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8OS
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
O1 S2 1.491456
S2 C10 1.793231
S2 C3 1.793559
C3 C4 1.392511
C3 C8 1.379385
C4 C5 1.387488
C4 C9 1.462139
C5 H15 1.082580
C5 C6 1.387616
C6 H16 1.081795
C6 C7 1.390188
C7 C8 1.388966
C7 H17 1.081561
C8 H18 1.082289
C9 C14 1.387424
C9 C10 1.392308
C10 C11 1.379335
C11 C12 1.388765
C11 H19 1.082331
C12 C13 1.390150
C12 H20 1.081517
C13 C14 1.387543
C13 H21 1.081786
C14 H22 1.082524

Total SCF energy

Value Units
Total Energy -933.68408982 Eh
Nuclear Repulsion 925.60253645 Eh
Electronic Energy -1859.28662628 Eh
One Electron Energy -3113.50420770 Eh
Two Electron Energy 1254.21758142 Eh
Potential Energy -1865.63190379 Eh
Kinetic Energy 931.94781397 Eh
Virial Ratio 2.00186306
MP2 Energy -934.88600792 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.26746 0.15050 -0.11696
y 7.48417 -5.79250 1.69166
z 0.40200 0.39007 0.79207
μ [Debye] 4.75715

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.68408982 Eh
Dispersion correction -0.02243759 Eh
Final Single Point Energy -934.9084455 Eh
Nuclear Repulsion 925.60253645 Eh
MP2 Energy -934.88600792 Eh

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