GENERAL INFO

Title: S_37_R_1_37_R_1_37_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487640
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12P2S
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 2

Bond distances

Atom1 Atom2 Distance
C1 P2 1.776844
C1 H9 1.089560
C1 H10 1.097409
C1 H8 1.097001
P2 S3 1.916311
P2 C7 1.776188
P4 C6 1.815650
P4 C5 1.814681
C5 H11 1.099504
C5 H12 1.088578
C5 H13 1.089382
C6 H14 1.088643
C6 H16 1.099507
C6 H15 1.089296
C7 H17 1.097381
C7 H19 1.096577
C7 H18 1.089920

Total SCF energy

Value Units
Total Energy -1238.26721519 Eh
Nuclear Repulsion 548.92426356 Eh
Electronic Energy -1787.19147875 Eh
One Electron Energy -2769.15614834 Eh
Two Electron Energy 981.96466958 Eh
Potential Energy -2473.60599314 Eh
Kinetic Energy 1235.33877795 Eh
Virial Ratio 2.00237055

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.33823 2.26538 1.92715
y -1.51957 1.38254 -0.13703
z 0.26800 0.17741 0.44540
μ [Debye] 5.03960

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1238.26721519 Eh
Dispersion correction -0.01051193 Eh
Final Single Point Energy -1238.26079076 Eh
Nuclear Repulsion 548.92426356 Eh

Report data Creative Commons License
This HTML file Creative Commons License