GENERAL INFO

Title: Si_10_P_1_10_O_P_1_10_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488273
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5FOSi
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
F1 Si2 1.599214
Si2 C3 1.829305
Si2 O9 1.511760
C3 C4 1.397993
C3 C8 1.396458
C4 H10 1.082707
C4 C5 1.384830
C5 C6 1.387803
C5 H11 1.081709
C6 C7 1.388194
C6 H12 1.082204
C7 H13 1.081690
C7 C8 1.385146
C8 H14 1.082118

Total SCF energy

Value Units
Total Energy -695.07384229 Eh
Nuclear Repulsion 476.22984146 Eh
Electronic Energy -1171.30368374 Eh
One Electron Energy -1901.32531997 Eh
Two Electron Energy 730.02163622 Eh
Potential Energy -1386.60945287 Eh
Kinetic Energy 691.53561058 Eh
Virial Ratio 2.00511649

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.89828 10.03889 -1.85939
y -1.50921 2.20273 0.69352
z 0.88054 -0.61507 0.26547
μ [Debye] 5.08918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -695.07384229 Eh
Dispersion correction -0.00831108 Eh
Final Single Point Energy -695.0640036 Eh
Nuclear Repulsion 476.22984146 Eh

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