GENERAL INFO

Title: C_20_P_1_20_F_P_1_20_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486925
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12F2N2
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
N1 C4 1.397326
N1 H10 1.009880
N1 C2 1.451488
C2 H12 1.092695
C2 H11 1.089782
C2 C3 1.523977
C3 H14 1.091752
C3 H13 1.088182
C3 H15 1.090652
C4 N7 1.401258
C4 F6 1.375708
C4 F5 1.379211
N7 H16 1.011060
N7 C8 1.453556
C8 H17 1.096704
C8 H18 1.089612
C8 C9 1.517329
C9 H20 1.089497
C9 H21 1.089600
C9 H19 1.091775

Total SCF energy

Value Units
Total Energy -505.95804648 Eh
Nuclear Repulsion 522.95407221 Eh
Electronic Energy -1028.91211869 Eh
One Electron Energy -1731.89126936 Eh
Two Electron Energy 702.97915067 Eh
Potential Energy -1008.46119106 Eh
Kinetic Energy 502.50314459 Eh
Virial Ratio 2.00687538

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.60015 -2.45162 0.14854
y -9.90780 9.38830 -0.51950
z -9.32436 8.98782 -0.33654
μ [Debye] 1.61799

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -505.95804648 Eh
Dispersion correction -0.0099626 Eh
Final Single Point Energy -505.91651317 Eh
Nuclear Repulsion 522.95407221 Eh
Zero point vibrational energy 0.18539727 Eh
Total enthalpy -505.71983977 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01306496 Eh
Rotational entropy 0.01400246 Eh
Translational entropy 0.01932905 Eh
Final entropy 0.04639647 Eh
Final Gibbs free energy -505.76623624 Eh

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