GENERAL INFO

Title: Se_38_R_1_38_R_1_38_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488144
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11PSe
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
Se1 P2 2.099073
Se1 H7 1.469425
P2 C5 1.790674
P2 C3 1.793921
C3 H9 1.092339
C3 C4 1.553634
C3 H8 1.097366
C4 H12 1.087290
C4 H10 1.087733
C4 H11 1.091698
C5 C6 1.524898
C5 H13 1.102079
C5 H14 1.103759
C6 H15 1.089537
C6 H16 1.089108
C6 H17 1.090079

Total SCF energy

Value Units
Total Energy -2899.37549963 Eh
Nuclear Repulsion 540.90724526 Eh
Electronic Energy -3440.28274489 Eh
One Electron Energy -5070.29379398 Eh
Two Electron Energy 1630.01104909 Eh
Potential Energy -5795.29450282 Eh
Kinetic Energy 2895.91900318 Eh
Virial Ratio 2.00119357

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -3.93490 3.16858 -0.76631
y -26.09348 24.50747 -1.58601
z -8.10144 6.95520 -1.14624
μ [Debye] 5.34174

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2899.37549963 Eh
Dispersion correction -0.00896172 Eh
Final Single Point Energy -2899.3624547 Eh
Nuclear Repulsion 540.90724526 Eh

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