GENERAL INFO

Title: Si_29_P_1_29_F_P_1_29_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488510
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8F2N2Si
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 1.595791
Si2 N3 1.722076
Si2 F8 1.596079
Si2 N9 1.722839
N3 C4 1.383574
N3 C7 1.383251
C4 H14 1.078043
C4 C5 1.359670
C5 H15 1.077548
C5 C6 1.423208
C6 C7 1.359442
C6 H16 1.077566
C7 H17 1.077048
N9 C13 1.383670
N9 C10 1.383358
C10 H18 1.077948
C10 C11 1.359626
C11 H19 1.077588
C11 C12 1.423100
C12 C13 1.359401
C12 H20 1.077664
C13 H21 1.077020

Total SCF energy

Value Units
Total Energy -906.88649772 Eh
Nuclear Repulsion 907.21645305 Eh
Electronic Energy -1814.10295078 Eh
One Electron Energy -3048.28435740 Eh
Two Electron Energy 1234.18140662 Eh
Potential Energy -1808.56795349 Eh
Kinetic Energy 901.68145577 Eh
Virial Ratio 2.00577260

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.77037 0.74905 -0.02132
y -3.82074 3.71120 -0.10953
z 10.38449 -10.09598 0.28851
μ [Debye] 0.78628

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -906.88649772 Eh
Dispersion correction -0.01314546 Eh
Final Single Point Energy -906.86329887 Eh
Nuclear Repulsion 907.21645305 Eh

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