GENERAL INFO

Title: Si_6_P_1_6_O_P_1_6_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488715
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10OSi
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 1.525017
Si2 C3 1.849264
Si2 C9 1.848263
C3 C8 1.398828
C3 C4 1.397415
C4 H15 1.083023
C4 C5 1.386068
C5 C6 1.387475
C5 H16 1.081994
C6 C7 1.387949
C6 H17 1.082258
C7 H18 1.081918
C7 C8 1.385225
C8 H19 1.082960
C9 C14 1.398517
C9 C10 1.397527
C10 H20 1.083175
C10 C11 1.385960
C11 C12 1.387290
C11 H21 1.081963
C12 C13 1.387978
C12 H22 1.082244
C13 C14 1.385057
C13 H23 1.081894
C14 H24 1.082956

Total SCF energy

Value Units
Total Energy -826.50106999 Eh
Nuclear Repulsion 863.91380198 Eh
Electronic Energy -1690.41487197 Eh
One Electron Energy -2844.26259399 Eh
Two Electron Energy 1153.84772202 Eh
Potential Energy -1648.23843605 Eh
Kinetic Energy 821.73736606 Eh
Virial Ratio 2.00579711

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.60245 -0.43860 0.16385
y -2.37843 1.69718 -0.68125
z -6.28536 4.49672 -1.78864
μ [Debye] 4.88276

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -826.50106999 Eh
Dispersion correction -0.01676414 Eh
Final Single Point Energy -826.48766942 Eh
Nuclear Repulsion 863.91380198 Eh

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