GENERAL INFO

Title: Si_31_P_1_31_F_1_P_1_31_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488543
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F3N2Si
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 N2 1.366219
N2 F3 1.368534
N2 Si4 1.766498
Si4 N6 1.642953
Si4 F5 1.564080
N6 C7 1.430277
N6 C11 1.429346
C7 H12 1.080263
C7 C8 1.324228
C8 C9 1.487791
C8 H13 1.081614
C9 C10 1.486764
C9 H15 1.095834
C9 H14 1.094910
C10 H16 1.081673
C10 C11 1.324755
C11 H17 1.080467

Total SCF energy

Value Units
Total Energy -890.69427962 Eh
Nuclear Repulsion 722.39744128 Eh
Electronic Energy -1613.09172091 Eh
One Electron Energy -2647.24841529 Eh
Two Electron Energy 1034.15669439 Eh
Potential Energy -1776.83910148 Eh
Kinetic Energy 886.14482185 Eh
Virial Ratio 2.00513399

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -22.24168 20.72491 -1.51677
y -2.74681 2.94234 0.19554
z 1.75146 -1.57247 0.17900
μ [Debye] 3.91375

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -890.69427962 Eh
Dispersion correction -0.00954347 Eh
Final Single Point Energy -890.67208002 Eh
Nuclear Repulsion 722.39744128 Eh

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