GENERAL INFO

Title: Se_37_P_1_37_O_P_1_37_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488129
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12OP2Se
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 Se2 1.644872
Se2 P3 2.352567
Se2 P6 2.335902
P3 C5 1.854225
P3 C4 1.843767
C4 H10 1.090775
C4 H9 1.087606
C4 H11 1.091559
C5 H13 1.090328
C5 H14 1.090914
C5 H12 1.089248
P6 C7 1.845344
P6 C8 1.851832
C7 H17 1.090887
C7 H15 1.091117
C7 H16 1.088647
C8 H18 1.090634
C8 H20 1.090531
C8 H19 1.089440

Total SCF energy

Value Units
Total Energy -3316.72673219 Eh
Nuclear Repulsion 942.23288049 Eh
Electronic Energy -4258.95961268 Eh
One Electron Energy -6482.14480771 Eh
Two Electron Energy 2223.18519503 Eh
Potential Energy -6628.77975288 Eh
Kinetic Energy 3312.05302068 Eh
Virial Ratio 2.00141112

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.95499 -0.79517 0.15983
y -14.77260 14.44527 -0.32733
z 4.25128 -4.67043 -0.41915
μ [Debye] 1.41151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3316.72673219 Eh
Dispersion correction -0.01286753 Eh
Final Single Point Energy -3316.71591764 Eh
Nuclear Repulsion 942.23288049 Eh

Report data Creative Commons License
This HTML file Creative Commons License