GENERAL INFO

Title: Si_19_P_1_19_F_P_1_19_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488378
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8F2N2Si
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 H8 1.005301
N1 Si2 1.698988
N1 H9 1.004972
Si2 F4 1.612113
Si2 N5 1.693883
Si2 F3 1.610843
N5 H10 1.008055
N5 C6 1.450169
C6 C7 1.518990
C6 H11 1.095546
C6 H12 1.090168
C7 H14 1.091681
C7 H15 1.090300
C7 H13 1.089686

Total SCF energy

Value Units
Total Energy -678.78767335 Eh
Nuclear Repulsion 419.10408600 Eh
Electronic Energy -1097.89175935 Eh
One Electron Energy -1771.41396972 Eh
Two Electron Energy 673.52221037 Eh
Potential Energy -1354.11636507 Eh
Kinetic Energy 675.32869173 Eh
Virial Ratio 2.00512192

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.51712 -11.40287 0.11424
y 0.87584 -0.59415 0.28169
z 8.26362 -7.23832 1.02530
μ [Debye] 2.71824

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -678.78767335 Eh
Dispersion correction -0.00635718 Eh
Final Single Point Energy -678.76756688 Eh
Nuclear Repulsion 419.104086 Eh

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