GENERAL INFO

Title: Si_29_P_1_29_F_1_P_1_29_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488508
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8FN2Si
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 1

Bond distances

Atom1 Atom2 Distance
F1 Si2 1.564049
Si2 N3 1.656342
Si2 N8 1.656090
N3 C4 1.412170
N3 C7 1.411330
C4 C5 1.346380
C4 H13 1.077612
C5 C6 1.434453
C5 H14 1.077660
C6 C7 1.346502
C6 H15 1.077776
C7 H16 1.077361
N8 C12 1.412437
N8 C9 1.411063
C9 H17 1.077236
C9 C10 1.346498
C10 C11 1.434418
C10 H18 1.077720
C11 H19 1.077604
C11 C12 1.346182
C12 H20 1.077648

Total SCF energy

Value Units
Total Energy -806.72107418 Eh
Nuclear Repulsion 754.32688213 Eh
Electronic Energy -1561.04795631 Eh
One Electron Energy -2587.61149912 Eh
Two Electron Energy 1026.56354282 Eh
Potential Energy -1611.79078755 Eh
Kinetic Energy 805.06971337 Eh
Virial Ratio 2.00205120
MP2 Energy -807.77079807 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.33221 0.31655 -0.01566
y 7.06789 -6.93627 0.13162
z -3.05366 3.00146 -0.05220
μ [Debye] 0.36210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -806.72107418 Eh
Dispersion correction -0.01701213 Eh
Final Single Point Energy -807.7878102 Eh
Nuclear Repulsion 754.32688213 Eh
MP2 Energy -807.77079807 Eh

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