GENERAL INFO

Title: S_38_R_1_38_R_1_38_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487653
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11PS
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 2

Bond distances

Atom1 Atom2 Distance
S1 P2 1.964013
S1 H7 1.355763
P2 C5 1.793787
P2 C3 1.785993
C3 H8 1.103671
C3 H9 1.104047
C3 C4 1.527339
C4 H10 1.088799
C4 H12 1.090193
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 -896.79801767 Eh
Nuclear Repulsion 386.07168214 Eh
Electronic Energy -1282.86969981 Eh
One Electron Energy -1975.00716671 Eh
Two Electron Energy 692.13746690 Eh
Potential Energy -1792.54579806 Eh
Kinetic Energy 895.74778039 Eh
Virial Ratio 2.00117247
MP2 Energy -897.33281132 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.94384 -1.40307 0.54076
y -3.26360 2.88034 -0.38326
z -4.12463 3.64170 -0.48293
μ [Debye] 2.08449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -896.79801767 Eh
Dispersion correction -0.01262519 Eh
Final Single Point Energy -897.34543651 Eh
Nuclear Repulsion 386.07168214 Eh
MP2 Energy -897.33281132 Eh

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