GENERAL INFO

Title: Si_36_P_1_36_O_P_1_36_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488609
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12OP2Si
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 Si2 1.529601
P3 C5 1.860841
P3 C4 1.851981
C4 H11 1.088647
C4 H10 1.088685
C4 H9 1.089470
C5 H13 1.089557
C5 H12 1.089682
C5 H14 1.088937
P6 C7 1.862179
P6 C8 1.853785
C7 H15 1.089873
C7 H16 1.088891
C7 H17 1.089587
C8 H19 1.089617
C8 H20 1.088655
C8 H18 1.088561

Total SCF energy

Value Units
Total Energy -1205.45164863 Eh
Nuclear Repulsion 632.35854135 Eh
Electronic Energy -1837.81018998 Eh
One Electron Energy -2921.31517235 Eh
Two Electron Energy 1083.50498236 Eh
Potential Energy -2407.41160985 Eh
Kinetic Energy 1201.95996121 Eh
Virial Ratio 2.00290499

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.88922 0.63323 -0.25599
y 4.79812 -3.44211 1.35602
z -0.04346 0.07541 0.03195
μ [Debye] 3.50855

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1205.45164863 Eh
Dispersion correction -0.01223617 Eh
Final Single Point Energy -1205.4474709 Eh
Nuclear Repulsion 632.35854135 Eh

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