GENERAL INFO

Title: Si_34_P_1_34_F_P_1_34_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488582
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2OSi
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
F1 Si2 1.606999
Si2 C12 1.826444
Si2 C4 1.826582
Si2 F3 1.609599
C4 C5 1.394510
C4 C9 1.400895
C5 O10 1.355774
C5 C6 1.395022
C6 H17 1.081930
C6 C7 1.378639
C7 H18 1.081964
C7 C8 1.392892
C8 C9 1.378641
C8 H19 1.081176
C9 H20 1.083062
O10 C11 1.355854
C11 C16 1.395029
C11 C12 1.395104
C12 C13 1.400631
C13 C14 1.378410
C13 H21 1.083125
C14 C15 1.392911
C14 H22 1.081186
C15 H23 1.081978
C15 C16 1.378329
C16 H24 1.081891

Total SCF energy

Value Units
Total Energy -1024.76588450 Eh
Nuclear Repulsion 1178.65784239 Eh
Electronic Energy -2203.42372689 Eh
One Electron Energy -3749.59296847 Eh
Two Electron Energy 1546.16924158 Eh
Potential Energy -2043.55724326 Eh
Kinetic Energy 1018.79135876 Eh
Virial Ratio 2.00586433

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.39778 0.37237 -0.02542
y 10.50703 -9.67024 0.83679
z 3.11760 -2.80683 0.31077
μ [Debye] 2.26983

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1024.7658845 Eh
Dispersion correction -0.01730029 Eh
Final Single Point Energy -1024.74649662 Eh
Nuclear Repulsion 1178.65784239 Eh

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