GENERAL INFO

Title: C_5_P_1_5_F_1_P_1_5_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487223
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8F
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
C1 H10 1.083194
C1 H12 1.094896
C1 C2 1.464642
C1 H11 1.093685
C2 F3 1.295710
C2 C4 1.394405
C4 C5 1.420613
C4 C9 1.418275
C5 H13 1.080916
C5 C6 1.371807
C6 C7 1.395807
C6 H14 1.080524
C7 H15 1.082373
C7 C8 1.395176
C8 C9 1.372190
C8 H16 1.080465
C9 H17 1.080477

Total SCF energy

Value Units
Total Energy -408.36277756 Eh
Nuclear Repulsion 414.47612202 Eh
Electronic Energy -822.83889958 Eh
One Electron Energy -1363.78523044 Eh
Two Electron Energy 540.94633086 Eh
Potential Energy -813.79377253 Eh
Kinetic Energy 405.43099497 Eh
Virial Ratio 2.00723127

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.68927 1.91405 0.22478
y 5.36463 -4.70019 0.66444
z -1.15299 1.01188 -0.14112
μ [Debye] 1.81863

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.36277756 Eh
Dispersion correction -0.00929352 Eh
Final Single Point Energy -408.34686173 Eh
Nuclear Repulsion 414.47612202 Eh

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