GENERAL INFO

Title: Si_34_R_1_34_R_1_34_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488589
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8OSi
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.448979
C2 C3 1.367530
C2 H15 1.081498
C3 C4 1.405956
C3 H16 1.081216
C4 C5 1.379114
C4 H17 1.082391
C5 H18 1.083961
C5 C6 1.388495
C6 O7 1.342251
O7 C8 1.341956
C8 C9 1.388469
C8 C13 1.449372
C9 C10 1.378829
C9 H19 1.083965
C10 H20 1.082359
C10 C11 1.406011
C11 H21 1.081129
C11 C12 1.367539
C12 C13 1.407388
C12 H22 1.081424
C13 Si14 1.729028

Total SCF energy

Value Units
Total Energy -824.28974179 Eh
Nuclear Repulsion 879.93730787 Eh
Electronic Energy -1704.22704966 Eh
One Electron Energy -2840.47734115 Eh
Two Electron Energy 1136.25029150 Eh
Potential Energy -1646.95378376 Eh
Kinetic Energy 822.66404197 Eh
Virial Ratio 2.00197614
MP2 Energy -825.42589642 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.31733 -0.51366 -0.19633
y 2.63605 -4.25260 -1.61655
z 1.09934 -1.77618 -0.67684
μ [Debye] 4.48242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -824.28974179 Eh
Dispersion correction -0.02289724 Eh
Final Single Point Energy -825.44879366 Eh
Nuclear Repulsion 879.93730787 Eh
MP2 Energy -825.42589642 Eh

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