GENERAL INFO

Title: Si_15_P_1_15_F_1_P_1_15_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488327
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10FN2Si
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 1

Bond distances

Atom1 Atom2 Distance
C1 H8 1.086121
C1 H9 1.087371
C1 N2 1.470755
C1 H10 1.087535
N2 H11 1.011027
N2 Si3 1.643139
Si3 F4 1.571012
Si3 N5 1.640327
N5 C6 1.463679
N5 C7 1.467009
C6 H12 1.089019
C6 H14 1.089590
C6 H13 1.089676
C7 H16 1.089731
C7 H15 1.087240
C7 H17 1.089253

Total SCF energy

Value Units
Total Energy -617.98507579 Eh
Nuclear Repulsion 404.83838693 Eh
Electronic Energy -1022.82346272 Eh
One Electron Energy -1641.35917872 Eh
Two Electron Energy 618.53571601 Eh
Potential Energy -1232.85078707 Eh
Kinetic Energy 614.86571128 Eh
Virial Ratio 2.00507325

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.74912 3.65384 -0.09528
y -6.91358 5.89281 -1.02077
z 0.86920 -0.77097 0.09822
μ [Debye] 2.61780

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -617.98507579 Eh
Dispersion correction -0.00777684 Eh
Final Single Point Energy -617.96524062 Eh
Nuclear Repulsion 404.83838693 Eh

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