GENERAL INFO

Title: C_29_P_1_29_F_P_1_29_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487033
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H8F2N2
Calculation type: Single point Minimum
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 -655.59308906 Eh
Nuclear Repulsion 815.76068288 Eh
Electronic Energy -1471.35377195 Eh
One Electron Energy -2514.93282128 Eh
Two Electron Energy 1043.57904933 Eh
Potential Energy -1306.67932477 Eh
Kinetic Energy 651.08623571 Eh
Virial Ratio 2.00692205

IR spectrum / Vibrational frequencies

Selected frequency :

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 -8.86086 0.31359
z 0.71640 -0.69923 0.01717
μ [Debye] 0.80280

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -655.59308906 Eh
Dispersion correction -0.01303897 Eh
Final Single Point Energy -655.55896877 Eh
Nuclear Repulsion 815.76068288 Eh
Zero point vibrational energy 0.16333689 Eh
Total enthalpy -655.38463478 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01253842 Eh
Rotational entropy 0.0146079 Eh
Translational entropy 0.0197207 Eh
Final entropy 0.04686702 Eh
Final Gibbs free energy -655.4315018 Eh

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