GENERAL INFO

Title: Si_6_P_1_6_F_1_P_1_6_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488709
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10FSi
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
F1 Si2 1.581594
Si2 C3 1.790260
Si2 C9 1.789735
C3 C8 1.406242
C3 C4 1.405626
C4 C5 1.380229
C4 H15 1.082547
C5 C6 1.390371
C5 H16 1.080881
C6 H17 1.081791
C6 C7 1.389777
C7 C8 1.380911
C7 H18 1.080952
C8 H19 1.082442
C9 C14 1.406423
C9 C10 1.405945
C10 C11 1.380174
C10 H20 1.082516
C11 C12 1.390518
C11 H21 1.080937
C12 H22 1.081773
C12 C13 1.389848
C13 C14 1.380957
C13 H23 1.080912
C14 H24 1.082373

Total SCF energy

Value Units
Total Energy -850.87301777 Eh
Nuclear Repulsion 878.33056627 Eh
Electronic Energy -1729.20358405 Eh
One Electron Energy -2891.58139040 Eh
Two Electron Energy 1162.37780635 Eh
Potential Energy -1696.83704919 Eh
Kinetic Energy 845.96403142 Eh
Virial Ratio 2.00580283

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.09959 -0.10367 -0.00408
y 8.08918 -7.56856 0.52063
z -1.91958 1.79945 -0.12013
μ [Debye] 1.35814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -850.87301777 Eh
Dispersion correction -0.01625462 Eh
Final Single Point Energy -850.85835963 Eh
Nuclear Repulsion 878.33056627 Eh

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