GENERAL INFO

Title: C_29_P_1_29_F_1_P_1_29_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487031
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H8FN2
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 C2 1.293450
C2 N8 1.315517
C2 N3 1.314636
N3 C4 1.415484
N3 C7 1.415184
C4 C5 1.341425
C4 H13 1.076325
C5 C6 1.442694
C5 H14 1.077559
C6 H15 1.077693
C6 C7 1.342028
C7 H16 1.075876
N8 C9 1.415260
N8 C12 1.414516
C9 C10 1.341501
C9 H17 1.076364
C10 C11 1.442374
C10 H18 1.077516
C11 H19 1.077648
C11 C12 1.342147
C12 H20 1.075944

Total SCF energy

Value Units
Total Energy -555.63506595 Eh
Nuclear Repulsion 670.41524937 Eh
Electronic Energy -1226.05031533 Eh
One Electron Energy -2069.44285905 Eh
Two Electron Energy 843.39254372 Eh
Potential Energy -1107.32423451 Eh
Kinetic Energy 551.68916855 Eh
Virial Ratio 2.00715239

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.71507 -0.69706 0.01801
y 4.92451 -4.67626 0.24825
z 3.47443 -3.30238 0.17205
μ [Debye] 0.76909

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -555.63506595 Eh
Dispersion correction -0.0122147 Eh
Final Single Point Energy -555.61058213 Eh
Nuclear Repulsion 670.41524937 Eh

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