GENERAL INFO

Title: Se_31_P_1_31_O_P_1_31_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488056
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2OSe
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 1.367111
N2 F3 1.383961
N2 Se4 2.014220
Se4 N5 1.807049
Se4 O11 1.597088
N5 C6 1.400891
N5 C10 1.399822
C6 H12 1.080354
C6 C7 1.327908
C7 C8 1.498554
C7 H13 1.081543
C8 H15 1.096459
C8 C9 1.497865
C8 H14 1.096540
C9 C10 1.327852
C9 H16 1.081524
C10 H17 1.082609

Total SCF energy

Value Units
Total Energy -2977.58596076 Eh
Nuclear Repulsion 1030.02552863 Eh
Electronic Energy -4007.61148938 Eh
One Electron Energy -6183.82857746 Eh
Two Electron Energy 2176.21708807 Eh
Potential Energy -5949.72231464 Eh
Kinetic Energy 2972.13635388 Eh
Virial Ratio 2.00183357

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.87487 25.86331 -1.01156
y -4.68752 4.25437 -0.43315
z -8.19226 8.90832 0.71606
μ [Debye] 3.33704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2977.58596076 Eh
Dispersion correction -0.01052429 Eh
Final Single Point Energy -2977.55620931 Eh
Nuclear Repulsion 1030.02552863 Eh
Zero point vibrational energy 0.11672433 Eh
Total enthalpy -2977.42751981 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01452046 Eh
Rotational entropy 0.0146381 Eh
Translational entropy 0.02003272 Eh
Final entropy 0.04919129 Eh
Final Gibbs free energy -2977.4767111 Eh

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