GENERAL INFO

Title: Se_31_P_1_31_F_1_P_1_31_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488050
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F3N2Se
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 1

Bond distances

Atom1 Atom2 Distance
F1 N2 1.351216
N2 F3 1.355407
N2 Se4 1.970282
Se4 F5 1.718539
Se4 N6 1.724766
N6 C11 1.423253
N6 C7 1.429207
C7 C8 1.323608
C7 H12 1.082137
C8 C9 1.488336
C8 H13 1.081527
C9 C10 1.487139
C9 H14 1.095680
C9 H15 1.095372
C10 C11 1.326793
C10 H16 1.081740
C11 H17 1.079512

Total SCF energy

Value Units
Total Energy -3001.90047659 Eh
Nuclear Repulsion 1041.62252623 Eh
Electronic Energy -4043.52300282 Eh
One Electron Energy -6221.01800173 Eh
Two Electron Energy 2177.49499891 Eh
Potential Energy -5998.20323681 Eh
Kinetic Energy 2996.30276022 Eh
Virial Ratio 2.00186821

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -29.06221 27.30707 -1.75513
y 6.79340 -7.34703 -0.55363
z -3.50235 3.12374 -0.37861
μ [Debye] 4.77584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3001.90047659 Eh
Dispersion correction -0.01007962 Eh
Final Single Point Energy -3001.86788309 Eh
Nuclear Repulsion 1041.62252623 Eh
Zero point vibrational energy 0.11622333 Eh
Total enthalpy -3001.73961172 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0146366 Eh
Rotational entropy 0.01468197 Eh
Translational entropy 0.0200513 Eh
Final entropy 0.04936988 Eh
Final Gibbs free energy -3001.7889816 Eh

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