GENERAL INFO

Title: S_38_P_1_38_O_P_1_38_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487649
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11OPS
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 O7 1.500903
S1 P2 2.206270
S1 H8 1.375780
P2 C5 1.854495
P2 C3 1.850049
C3 H10 1.093442
C3 H9 1.091902
C3 C4 1.522327
C4 H12 1.090296
C4 H13 1.090204
C4 H11 1.089771
C5 H14 1.093205
C5 H15 1.093128
C5 C6 1.522829
C6 H16 1.090577
C6 H18 1.089892
C6 H17 1.089915

Total SCF energy

Value Units
Total Energy -972.43382771 Eh
Nuclear Repulsion 488.33329507 Eh
Electronic Energy -1460.76712278 Eh
One Electron Energy -2308.86323182 Eh
Two Electron Energy 848.09610904 Eh
Potential Energy -1941.95790544 Eh
Kinetic Energy 969.52407772 Eh
Virial Ratio 2.00300121

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.65598 -0.63656 0.01942
y -6.94037 6.24733 -0.69304
z -0.54084 1.29144 0.75061
μ [Debye] 2.59722

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -972.43382771 Eh
Dispersion correction -0.01030282 Eh
Final Single Point Energy -972.41962164 Eh
Nuclear Repulsion 488.33329507 Eh

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