GENERAL INFO

Title: Si_31_P_1_31_F_P_1_31_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488546
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F4N2Si
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 0

Bond distances

Atom1 Atom2 Distance
F1 N2 1.386278
N2 F12 1.380316
N2 Si3 1.798774
Si3 N6 1.700611
Si3 F4 1.590975
Si3 F5 1.590997
N6 C11 1.405527
N6 C7 1.406674
C7 H13 1.081045
C7 C8 1.327019
C8 H14 1.081592
C8 C9 1.497996
C9 C10 1.498239
C9 H16 1.096454
C9 H15 1.096444
C10 C11 1.327378
C10 H17 1.081536
C11 H18 1.081377

Total SCF energy

Value Units
Total Energy -990.76450425 Eh
Nuclear Repulsion 877.13384419 Eh
Electronic Energy -1867.89834843 Eh
One Electron Energy -3112.99069121 Eh
Two Electron Energy 1245.09234278 Eh
Potential Energy -1976.25659636 Eh
Kinetic Energy 985.49209212 Eh
Virial Ratio 2.00535003

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.57457 21.59864 -0.97592
y 2.32491 -2.44623 -0.12132
z 1.90405 -1.77384 0.13021
μ [Debye] 2.52151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -990.76450425 Eh
Dispersion correction -0.01037286 Eh
Final Single Point Energy -990.73605126 Eh
Nuclear Repulsion 877.13384419 Eh

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