GENERAL INFO

Title: Si_24_P_1_24_F_1_P_1_24_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488448
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12FN2Si
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 Si8 1.644208
N1 H17 1.013041
N1 C2 1.441637
C2 C7 1.388168
C2 C3 1.388410
C3 H18 1.083273
C3 C4 1.387161
C4 C5 1.387303
C4 H19 1.081232
C5 C6 1.388021
C5 H20 1.081193
C6 H21 1.081135
C6 C7 1.386212
C7 H22 1.082559
Si8 F9 1.566628
Si8 N10 1.645242
N10 C11 1.434180
N10 H23 1.015380
C11 C12 1.388246
C11 C16 1.385900
C12 H24 1.083010
C12 C13 1.384936
C13 C14 1.387407
C13 H25 1.081252
C14 H26 1.081112
C14 C15 1.385894
C15 C16 1.387189
C15 H27 1.081054
C16 H28 1.083322

Total SCF energy

Value Units
Total Energy -961.16741306 Eh
Nuclear Repulsion 1111.02476126 Eh
Electronic Energy -2072.19217431 Eh
One Electron Energy -3504.49741120 Eh
Two Electron Energy 1432.30523689 Eh
Potential Energy -1920.24111383 Eh
Kinetic Energy 959.07370077 Eh
Virial Ratio 2.00218306
MP2 Energy -962.54777232 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.57420 1.78790 -0.78629
y 9.85641 -10.30718 -0.45076
z -2.60913 2.83546 0.22633
μ [Debye] 2.37447

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -961.16741306 Eh
Dispersion correction -0.02459736 Eh
Final Single Point Energy -962.57236968 Eh
Nuclear Repulsion 1111.02476126 Eh
MP2 Energy -962.54777232 Eh

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