GENERAL INFO

Title: C_31_P_1_31_F_1_P_1_31_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487067
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F3N2
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 N2 1.359438
N2 F11 1.364173
N2 C3 1.417718
C3 N5 1.286465
C3 F4 1.289037
N5 C10 1.430770
N5 C6 1.426369
C6 H12 1.077198
C6 C7 1.327382
C7 C8 1.479001
C7 H13 1.081932
C8 C9 1.479914
C8 H15 1.096081
C8 H14 1.096935
C9 H16 1.081858
C9 C10 1.325403
C10 H17 1.076995

Total SCF energy

Value Units
Total Energy -639.52113863 Eh
Nuclear Repulsion 641.46291833 Eh
Electronic Energy -1280.98405697 Eh
One Electron Energy -2135.82522093 Eh
Two Electron Energy 854.84116396 Eh
Potential Energy -1274.97917112 Eh
Kinetic Energy 635.45803249 Eh
Virial Ratio 2.00639398

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -19.86250 17.29386 -2.56864
y 2.97113 -2.88951 0.08162
z 1.37934 -1.12547 0.25387
μ [Debye] 6.56406

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -639.52113863 Eh
Dispersion correction -0.00933171 Eh
Final Single Point Energy -639.48842601 Eh
Nuclear Repulsion 641.46291833 Eh

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