GENERAL INFO

Title: C_29_P_1_29_F_P_1_29_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487034
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H8F2N2
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
F1 C2 1.346484
C2 N9 1.416069
C2 F8 1.348048
C2 N3 1.416532
N3 C7 1.376956
N3 C4 1.375618
C4 C5 1.360772
C4 H14 1.077007
C5 C6 1.421591
C5 H15 1.077426
C6 H16 1.077438
C6 C7 1.361298
C7 H17 1.075130
N9 C13 1.377592
N9 C10 1.377157
C10 C11 1.360190
C10 H18 1.076792
C11 C12 1.421976
C11 H19 1.077347
C12 C13 1.360597
C12 H20 1.077410
C13 H21 1.075672

Total SCF energy

Value Units
Total Energy -655.59309977 Eh
Nuclear Repulsion 815.72204354 Eh
Electronic Energy -1471.31514331 Eh
One Electron Energy -2514.86361588 Eh
Two Electron Energy 1043.54847258 Eh
Potential Energy -1306.67843780 Eh
Kinetic Energy 651.08533803 Eh
Virial Ratio 2.00692346

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.82055 -0.78710 0.03345
y 9.17445 -8.86084 0.31361
z 0.71640 -0.69924 0.01716
μ [Debye] 0.80284

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -655.59309977 Eh
Dispersion correction -0.01303897 Eh
Final Single Point Energy -655.55896878 Eh
Nuclear Repulsion 815.72204354 Eh

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