GENERAL INFO

Title: C_30_P_1_30_F_P_1_30_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487058
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8F2N2
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
N1 H11 1.009667
N1 H12 1.009246
N1 C2 1.399171
C2 F4 1.364190
C2 F3 1.368518
C2 N5 1.414353
N5 C10 1.398714
N5 C6 1.398996
C6 C7 1.328691
C6 H13 1.079216
C7 C8 1.498351
C7 H14 1.081714
C8 H16 1.097584
C8 C9 1.498520
C8 H15 1.096552
C9 C10 1.329348
C9 H17 1.081764
C10 H18 1.077936

Total SCF energy

Value Units
Total Energy -541.52920788 Eh
Nuclear Repulsion 563.78341295 Eh
Electronic Energy -1105.31262082 Eh
One Electron Energy -1860.98082880 Eh
Two Electron Energy 755.66820797 Eh
Potential Energy -1079.39793881 Eh
Kinetic Energy 537.86873093 Eh
Virial Ratio 2.00680552

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.06898 10.37668 0.30770
y 5.37264 -4.66548 0.70716
z 1.96720 -2.06820 -0.10100
μ [Debye] 1.97697

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -541.52920788 Eh
Dispersion correction -0.00981308 Eh
Final Single Point Energy -541.49429587 Eh
Nuclear Repulsion 563.78341295 Eh

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