GENERAL INFO

Title: S_37_P_1_37_O_P_1_37_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487637
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12OP2S
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
O1 S2 1.510149
S2 P3 2.203653
S2 P6 2.204627
P3 C4 1.843156
P3 C5 1.849488
C4 H11 1.090591
C4 H10 1.087683
C4 H9 1.091249
C5 H12 1.090237
C5 H13 1.090381
C5 H14 1.089037
P6 C7 1.842724
P6 C8 1.849383
C7 H15 1.090635
C7 H16 1.087553
C7 H17 1.091215
C8 H20 1.090223
C8 H18 1.089047
C8 H19 1.090381

Total SCF energy

Value Units
Total Energy -1314.01681328 Eh
Nuclear Repulsion 689.94252484 Eh
Electronic Energy -2003.95933811 Eh
One Electron Energy -3184.26126873 Eh
Two Electron Energy 1180.30193062 Eh
Potential Energy -2624.53634650 Eh
Kinetic Energy 1310.51953323 Eh
Virial Ratio 2.00266862

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.05471 0.05999 0.00528
y 4.11617 -3.66526 0.45091
z 6.22952 -6.49006 -0.26054
μ [Debye] 1.32375

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1314.01681328 Eh
Dispersion correction -0.01298591 Eh
Final Single Point Energy -1314.00795429 Eh
Nuclear Repulsion 689.94252484 Eh

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