GENERAL INFO

Title: Se_28_P_1_28_O_P_1_28_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488008
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F2N2OSe
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 N2 1.379182
N2 F3 1.362711
N2 Se4 1.990323
Se4 N5 1.820443
Se4 O10 1.593558
N5 C6 1.377843
N5 C9 1.381167
C6 H11 1.076483
C6 C7 1.360261
C7 C8 1.424203
C7 H12 1.077577
C8 C9 1.359598
C8 H13 1.077584
C9 H14 1.077679

Total SCF energy

Value Units
Total Energy -2938.37185640 Eh
Nuclear Repulsion 912.85045619 Eh
Electronic Energy -3851.22231259 Eh
One Electron Energy -5897.18826382 Eh
Two Electron Energy 2045.96595123 Eh
Potential Energy -5871.67478459 Eh
Kinetic Energy 2933.30292818 Eh
Virial Ratio 2.00172806

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.24921 16.70794 -0.54126
y -2.45423 1.79503 -0.65919
z -10.29159 10.84193 0.55034
μ [Debye] 2.58012

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2938.3718564 Eh
Dispersion correction -0.00822571 Eh
Final Single Point Energy -2938.3463809 Eh
Nuclear Repulsion 912.85045619 Eh
Zero point vibrational energy 0.087251 Eh
Total enthalpy -2938.24849501 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01201099 Eh
Rotational entropy 0.01432921 Eh
Translational entropy 0.01994242 Eh
Final entropy 0.04628262 Eh
Final Gibbs free energy -2938.29477763 Eh

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