GENERAL INFO

Title: C_4_P_1_4_F_P_1_4_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487214
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H6F2
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
C1 C4 1.494566
C1 H10 1.094094
C1 F2 1.358724
C1 F3 1.357938
C4 C9 1.391959
C4 C5 1.386203
C5 C6 1.388109
C5 H11 1.083633
C6 C7 1.384797
C6 H12 1.081698
C7 H13 1.082004
C7 C8 1.389633
C8 C9 1.383612
C8 H14 1.081850
C9 H15 1.082299

Total SCF energy

Value Units
Total Energy -469.08357945 Eh
Nuclear Repulsion 427.03017021 Eh
Electronic Energy -896.11374966 Eh
One Electron Energy -1489.41046793 Eh
Two Electron Energy 593.29671827 Eh
Potential Energy -935.03486189 Eh
Kinetic Energy 465.95128244 Eh
Virial Ratio 2.00672237

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.40437 9.62370 -0.78067
y -2.16139 1.70071 -0.46069
z 0.95461 -0.86525 0.08936
μ [Debye] 2.31522

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -469.08357945 Eh
Dispersion correction -0.00795842 Eh
Final Single Point Energy -469.06005047 Eh
Nuclear Repulsion 427.03017021 Eh

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