GENERAL INFO

Title: Si_5_P_1_5_O_P_1_5_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488704
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8OSi
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
C1 H11 1.091854
C1 H10 1.091568
C1 Si2 1.865318
C1 H12 1.088187
Si2 O9 1.523878
Si2 C3 1.846825
C3 C8 1.396360
C3 C4 1.397831
C4 C5 1.385061
C4 H13 1.082983
C5 C6 1.388352
C5 H14 1.081886
C6 C7 1.387735
C6 H15 1.082280
C7 C8 1.385894
C7 H16 1.081970
C8 H17 1.083811

Total SCF energy

Value Units
Total Energy -635.09670631 Eh
Nuclear Repulsion 470.10922396 Eh
Electronic Energy -1105.20593026 Eh
One Electron Energy -1803.12227367 Eh
Two Electron Energy 697.91634341 Eh
Potential Energy -1268.96698364 Eh
Kinetic Energy 633.87027734 Eh
Virial Ratio 2.00193483
MP2 Energy -635.86972377 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.47699 0.39063 -1.08636
y 5.47306 -3.74944 1.72362
z -2.06291 1.43630 -0.62661
μ [Debye] 5.41808

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -635.09670631 Eh
Dispersion correction -0.01446947 Eh
Final Single Point Energy -635.88419325 Eh
Nuclear Repulsion 470.10922396 Eh
MP2 Energy -635.86972377 Eh

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