GENERAL INFO

Title: S_38_R_1_38_R_1_38_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487652
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11PS
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
S1 P2 1.964014
S1 H7 1.355763
P2 C5 1.793787
P2 C3 1.785992
C3 H8 1.103672
C3 H9 1.104046
C3 C4 1.527339
C4 H10 1.088800
C4 H12 1.090194
C4 H11 1.088907
C5 H14 1.104054
C5 H13 1.103990
C5 C6 1.523720
C6 H16 1.089185
C6 H15 1.089044
C6 H17 1.090707

Total SCF energy

Value Units
Total Energy -896.64988946 Eh
Nuclear Repulsion 386.08576658 Eh
Electronic Energy -1282.73565604 Eh
One Electron Energy -1974.20199514 Eh
Two Electron Energy 691.46633909 Eh
Potential Energy -1791.02562873 Eh
Kinetic Energy 894.37573927 Eh
Virial Ratio 2.00254272

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.94384 -1.30774 0.63610
y -3.26360 2.81769 -0.44591
z -4.12463 3.56078 -0.56385
μ [Debye] 2.43984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -896.64988946 Eh
Dispersion correction -0.00893014 Eh
Final Single Point Energy -896.6388685 Eh
Nuclear Repulsion 386.08576658 Eh

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