GENERAL INFO

Title: Si_17_P_1_17_F_P_1_17_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488354
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20F2N2Si
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
N1 Si6 1.701316
N1 C2 1.463618
N1 H14 1.010442
C2 C4 1.531767
C2 C3 1.529647
C2 C5 1.526204
C3 H15 1.090912
C3 H17 1.091144
C3 H16 1.092524
C4 H19 1.090345
C4 H20 1.091654
C4 H18 1.092096
C5 H21 1.091279
C5 H23 1.088948
C5 H22 1.090541
Si6 F8 1.616398
Si6 N9 1.699568
Si6 F7 1.615081
N9 C10 1.461003
N9 H24 1.010258
C10 C12 1.529655
C10 C13 1.525380
C10 C11 1.531141
C11 H25 1.090437
C11 H26 1.091649
C11 H27 1.092102
C12 H28 1.092506
C12 H30 1.090777
C12 H29 1.090700
C13 H32 1.091624
C13 H31 1.090660
C13 H33 1.089811

Total SCF energy

Value Units
Total Energy -914.17792274 Eh
Nuclear Repulsion 1078.26196212 Eh
Electronic Energy -1992.43988486 Eh
One Electron Energy -3400.34433664 Eh
Two Electron Energy 1407.90445178 Eh
Potential Energy -1822.80720504 Eh
Kinetic Energy 908.62928229 Eh
Virial Ratio 2.00610661

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.01730 -0.03236 -0.01506
y -1.66391 1.59001 -0.07390
z -22.01990 21.08258 -0.93732
μ [Debye] 2.39018

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -914.17792274 Eh
Dispersion correction -0.02098844 Eh
Final Single Point Energy -914.14535382 Eh
Nuclear Repulsion 1078.26196212 Eh

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