GENERAL INFO

Title: Si_34_P_1_34_F_1_P_1_34_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488579
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8FOSi
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 1.573508
Si2 C11 1.764017
Si2 C3 1.762755
C3 C4 1.411690
C3 C8 1.411403
C4 C5 1.392816
C4 O9 1.345237
C5 C6 1.376578
C5 H16 1.081585
C6 H17 1.081586
C6 C7 1.401069
C7 H18 1.080438
C7 C8 1.369579
C8 H19 1.081862
O9 C10 1.345336
C10 C15 1.392892
C10 C11 1.412883
C11 C12 1.411628
C12 C13 1.369696
C12 H20 1.081837
C13 C14 1.400984
C13 H21 1.080447
C14 H22 1.081604
C14 C15 1.376317
C15 H23 1.081625

Total SCF energy

Value Units
Total Energy -924.37381089 Eh
Nuclear Repulsion 1087.33596042 Eh
Electronic Energy -2011.70977131 Eh
One Electron Energy -3408.34344661 Eh
Two Electron Energy 1396.63367531 Eh
Potential Energy -1847.65232991 Eh
Kinetic Energy 923.27851902 Eh
Virial Ratio 2.00118631

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.23516 0.24639 0.01123
y 6.62242 -6.59210 0.03033
z -4.17689 4.16812 -0.00877
μ [Debye] 0.08517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -924.37381089 Eh
Dispersion correction -0.01657916 Eh
Final Single Point Energy -924.7334014 Eh
Nuclear Repulsion 1087.33596042 Eh

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