GENERAL INFO

Title: Si_11_P_1_11_F_1_P_1_11_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488280
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F4Si
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 1.570937
Si2 C7 1.768235
Si2 C3 1.926871
C3 F5 1.321891
C3 F4 1.326883
C3 F6 1.324100
C7 C8 1.413145
C7 C12 1.411394
C8 H13 1.082621
C8 C9 1.376950
C9 C10 1.392578
C9 H14 1.080881
C10 C11 1.392473
C10 H15 1.081976
C11 H16 1.080778
C11 C12 1.377860
C12 H17 1.081798

Total SCF energy

Value Units
Total Energy -956.73768606 Eh
Nuclear Repulsion 795.59670442 Eh
Electronic Energy -1752.33439048 Eh
One Electron Energy -2885.95706267 Eh
Two Electron Energy 1133.62267219 Eh
Potential Energy -1911.74813627 Eh
Kinetic Energy 955.01045021 Eh
Virial Ratio 2.00180860
MP2 Energy -957.8817244 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -21.89044 19.75674 -2.13370
y 0.89776 -0.68069 0.21707
z -0.67824 0.37504 -0.30320
μ [Debye] 5.50564

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -956.73768606 Eh
Dispersion correction -0.01425348 Eh
Final Single Point Energy -957.89597788 Eh
Nuclear Repulsion 795.59670442 Eh
MP2 Energy -957.8817244 Eh

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