GENERAL INFO

Title: Si_32_P_1_32_F_P_1_32_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488558
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12F2N2Si
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 Si2 1.602453
Si2 N3 1.714379
Si2 F9 1.602134
Si2 N10 1.715386
N3 C4 1.403616
N3 C8 1.402863
C4 C5 1.328313
C4 H16 1.082498
C5 H17 1.081725
C5 C6 1.498591
C6 H18 1.096921
C6 H19 1.096693
C6 C7 1.498920
C7 H20 1.081757
C7 C8 1.328840
C8 H21 1.080469
N10 C11 1.403150
N10 C15 1.403409
C11 C12 1.328778
C11 H22 1.081934
C12 H23 1.081817
C12 C13 1.498860
C13 H25 1.096855
C13 H24 1.096878
C13 C14 1.498411
C14 C15 1.328606
C14 H26 1.081738
C15 H27 1.080773

Total SCF energy

Value Units
Total Energy -985.30618326 Eh
Nuclear Repulsion 1133.87846458 Eh
Electronic Energy -2119.18464784 Eh
One Electron Energy -3605.68692886 Eh
Two Electron Energy 1486.50228101 Eh
Potential Energy -1964.69698123 Eh
Kinetic Energy 979.39079797 Eh
Virial Ratio 2.00603986

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.25979 0.27854 0.01875
y 15.46505 -14.83168 0.63336
z 1.93325 -1.83785 0.09540
μ [Debye] 1.62874

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -985.30618326 Eh
Dispersion correction -0.01795025 Eh
Final Single Point Energy -985.27523676 Eh
Nuclear Repulsion 1133.87846458 Eh

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