GENERAL INFO

Title: C_11_P_1_11_O_P_1_11_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486809
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H5F3O
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 C2 1.200243
C2 C3 1.543610
C2 C7 1.481585
C3 F4 1.337633
C3 F6 1.336367
C3 F5 1.319830
C7 C12 1.395679
C7 C8 1.396953
C8 H13 1.081341
C8 C9 1.381616
C9 C10 1.388450
C9 H14 1.081597
C10 H15 1.082041
C10 C11 1.385969
C11 C12 1.385385
C11 H16 1.081475
C12 H17 1.079767

Total SCF energy

Value Units
Total Energy -681.24412107 Eh
Nuclear Repulsion 701.85339658 Eh
Electronic Energy -1383.09751765 Eh
One Electron Energy -2329.54814835 Eh
Two Electron Energy 946.45063070 Eh
Potential Energy -1358.09289228 Eh
Kinetic Energy 676.84877121 Eh
Virial Ratio 2.00649384

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.94695 16.56439 -1.38256
y -2.43566 2.83308 0.39743
z -0.01265 -0.20634 -0.21899
μ [Debye] 3.69862

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -681.24412107 Eh
Dispersion correction -0.00994393 Eh
Final Single Point Energy -681.21251494 Eh
Nuclear Repulsion 701.85339658 Eh

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