GENERAL INFO

Title: Si_29_P_1_29_F_1_P_1_29_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488507
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8FN2Si
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 1

Bond distances

Atom1 Atom2 Distance
F1 Si2 1.564050
Si2 N3 1.656341
Si2 N8 1.656090
N3 C4 1.412170
N3 C7 1.411330
C4 C5 1.346380
C4 H13 1.077611
C5 C6 1.434452
C5 H14 1.077662
C6 C7 1.346502
C6 H15 1.077776
C7 H16 1.077361
N8 C12 1.412436
N8 C9 1.411062
C9 H17 1.077236
C9 C10 1.346498
C10 C11 1.434417
C10 H18 1.077720
C11 H19 1.077604
C11 C12 1.346181
C12 H20 1.077649

Total SCF energy

Value Units
Total Energy -806.82757148 Eh
Nuclear Repulsion 754.23792946 Eh
Electronic Energy -1561.06550094 Eh
One Electron Energy -2586.64705674 Eh
Two Electron Energy 1025.58155580 Eh
Potential Energy -1609.17296909 Eh
Kinetic Energy 802.34539762 Eh
Virial Ratio 2.00558634

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.33221 0.32071 -0.01151
y 7.06789 -7.00209 0.06580
z -3.05366 3.03009 -0.02357
μ [Debye] 0.18004

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -806.82757148 Eh
Dispersion correction -0.01232345 Eh
Final Single Point Energy -806.80969728 Eh
Nuclear Repulsion 754.23792946 Eh

Report data Creative Commons License
This HTML file Creative Commons License