GENERAL INFO

Title: Si_14_P_1_14_F_P_1_14_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488318
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
C1 H8 1.093486
C1 H10 1.089589
C1 H9 1.091763
C1 N2 1.446543
N2 Si3 1.696041
N2 H11 1.006754
Si3 F4 1.612652
Si3 N6 1.696006
Si3 F5 1.611676
N6 H12 1.006890
N6 C7 1.446389
C7 H14 1.093539
C7 H15 1.092292
C7 H13 1.088826

Total SCF energy

Value Units
Total Energy -678.77443382 Eh
Nuclear Repulsion 428.56935225 Eh
Electronic Energy -1107.34378607 Eh
One Electron Energy -1790.15965366 Eh
Two Electron Energy 682.81586759 Eh
Potential Energy -1354.08443322 Eh
Kinetic Energy 675.30999940 Eh
Virial Ratio 2.00513014

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.10443 1.94377 -0.16066
y 12.72723 -11.80067 0.92656
z 5.50191 -5.11548 0.38643
μ [Debye] 2.58422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -678.77443382 Eh
Dispersion correction -0.00665557 Eh
Final Single Point Energy -678.75330171 Eh
Nuclear Repulsion 428.56935225 Eh

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