GENERAL INFO

Title: Si_6_P_1_6_F_1_P_1_6_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488710
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10FSi
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
F1 Si2 1.581594
Si2 C3 1.790261
Si2 C9 1.789735
C3 C8 1.406243
C3 C4 1.405626
C4 C5 1.380229
C4 H15 1.082548
C5 C6 1.390371
C5 H16 1.080881
C6 H17 1.081790
C6 C7 1.389777
C7 C8 1.380911
C7 H18 1.080951
C8 H19 1.082441
C9 C14 1.406423
C9 C10 1.405945
C10 C11 1.380173
C10 H20 1.082516
C11 C12 1.390518
C11 H21 1.080939
C12 H22 1.081771
C12 C13 1.389849
C13 C14 1.380957
C13 H23 1.080912
C14 H24 1.082373

Total SCF energy

Value Units
Total Energy -850.68821879 Eh
Nuclear Repulsion 878.30237234 Eh
Electronic Energy -1728.99059114 Eh
One Electron Energy -2892.12000356 Eh
Two Electron Energy 1163.12941242 Eh
Potential Energy -1699.62520967 Eh
Kinetic Energy 848.93699087 Eh
Virial Ratio 2.00206285
MP2 Energy -851.84964946 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.09959 -0.10271 -0.00312
y 8.08918 -7.50529 0.58389
z -1.91958 1.78373 -0.13586
μ [Debye] 1.52381

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -850.68821879 Eh
Dispersion correction -0.0226129 Eh
Final Single Point Energy -851.87226237 Eh
Nuclear Repulsion 878.30237234 Eh
MP2 Energy -851.84964946 Eh

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