GENERAL INFO

Title: Si_34_R_1_34_R_1_34_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488588
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8OSi
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
C1 C2 1.407593
C1 Si14 1.729258
C1 C6 1.448980
C2 C3 1.367530
C2 H15 1.081497
C3 C4 1.405956
C3 H16 1.081216
C4 C5 1.379114
C4 H17 1.082391
C5 H18 1.083960
C5 C6 1.388494
C6 O7 1.342252
O7 C8 1.341956
C8 C9 1.388469
C8 C13 1.449372
C9 C10 1.378829
C9 H19 1.083966
C10 H20 1.082359
C10 C11 1.406012
C11 H21 1.081130
C11 C12 1.367538
C12 C13 1.407389
C12 H22 1.081423
C13 Si14 1.729027

Total SCF energy

Value Units
Total Energy -824.48293510 Eh
Nuclear Repulsion 879.96154783 Eh
Electronic Energy -1704.44448293 Eh
One Electron Energy -2839.63853339 Eh
Two Electron Energy 1135.19405046 Eh
Potential Energy -1644.48690619 Eh
Kinetic Energy 820.00397109 Eh
Virial Ratio 2.00546212

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.31733 -0.50462 -0.18729
y 2.63605 -4.18075 -1.54470
z 1.09934 -1.74658 -0.64724
μ [Debye] 4.28359

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -824.4829351 Eh
Dispersion correction -0.01586127 Eh
Final Single Point Energy -824.4681958 Eh
Nuclear Repulsion 879.96154783 Eh

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