GENERAL INFO

Title: Si_6_P_1_6_O_P_1_6_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488716
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10OSi
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 0

Bond distances

Atom1 Atom2 Distance
O1 Si2 1.525018
Si2 C3 1.849265
Si2 C9 1.848261
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 1.082259
C7 H18 1.081917
C7 C8 1.385225
C8 H19 1.082960
C9 C14 1.398518
C9 C10 1.397527
C10 H20 1.083175
C10 C11 1.385960
C11 C12 1.387289
C11 H21 1.081964
C12 C13 1.387979
C12 H22 1.082244
C13 C14 1.385057
C13 H23 1.081894
C14 H24 1.082956

Total SCF energy

Value Units
Total Energy -826.27666006 Eh
Nuclear Repulsion 863.92698937 Eh
Electronic Energy -1690.20364943 Eh
One Electron Energy -2844.40381894 Eh
Two Electron Energy 1154.20016952 Eh
Potential Energy -1650.83465226 Eh
Kinetic Energy 824.55799220 Eh
Virial Ratio 2.00208435
MP2 Energy -827.44649684 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.60245 -0.41763 0.18482
y -2.37843 1.61470 -0.76374
z -6.28536 4.27704 -2.00832
μ [Debye] 5.48156

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -826.27666006 Eh
Dispersion correction -0.0232596 Eh
Final Single Point Energy -827.46975644 Eh
Nuclear Repulsion 863.92698937 Eh
MP2 Energy -827.44649684 Eh

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