GENERAL INFO

Title: Si_11_P_1_11_O_P_1_11_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488285
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3OSi
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 0

Bond distances

Atom1 Atom2 Distance
O1 Si2 1.518560
Si2 C7 1.833489
Si2 C3 1.929294
C3 F6 1.327689
C3 F4 1.346005
C3 F5 1.346188
C7 C12 1.398121
C7 C8 1.399946
C8 C9 1.384261
C8 H13 1.083015
C9 H14 1.081603
C9 C10 1.387994
C10 C11 1.387731
C10 H15 1.082130
C11 C12 1.384754
C11 H16 1.081626
C12 H17 1.081402

Total SCF energy

Value Units
Total Energy -932.35504721 Eh
Nuclear Repulsion 784.42210852 Eh
Electronic Energy -1716.77715573 Eh
One Electron Energy -2845.22389732 Eh
Two Electron Energy 1128.44674159 Eh
Potential Energy -1859.97541857 Eh
Kinetic Energy 927.62037136 Eh
Virial Ratio 2.00510411

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.52403 17.72617 -1.79787
y 2.77034 -3.69615 -0.92581
z -2.31963 2.31911 -0.00052
μ [Debye] 5.14012

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -932.35504721 Eh
Dispersion correction -0.01028099 Eh
Final Single Point Energy -932.33138598 Eh
Nuclear Repulsion 784.42210852 Eh

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