GENERAL INFO

Title: Si_4_P_1_4_F_P_1_4_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488689
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F2Si
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 0

Bond distances

Atom1 Atom2 Distance
Si1 H10 1.477374
Si1 F9 1.609611
Si1 C3 1.850007
Si1 F2 1.609895
C3 C4 1.396572
C3 C8 1.396342
C4 H11 1.083947
C4 C5 1.385647
C5 C6 1.387658
C5 H12 1.081965
C6 C7 1.386542
C6 H13 1.082270
C7 H14 1.082110
C7 C8 1.387044
C8 H15 1.082719

Total SCF energy

Value Units
Total Energy -720.33574360 Eh
Nuclear Repulsion 500.57237050 Eh
Electronic Energy -1220.90811410 Eh
One Electron Energy -1987.00188435 Eh
Two Electron Energy 766.09377026 Eh
Potential Energy -1439.29906270 Eh
Kinetic Energy 718.96331910 Eh
Virial Ratio 2.00190889
MP2 Energy -721.15497066 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.37152 11.35479 -1.01673
y -0.88462 0.80584 -0.07879
z -2.14271 1.73851 -0.40420
μ [Debye] 2.78826

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -720.3357436 Eh
Dispersion correction -0.01183204 Eh
Final Single Point Energy -721.1668027 Eh
Nuclear Repulsion 500.5723705 Eh
MP2 Energy -721.15497066 Eh

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