GENERAL INFO

Title: Se_20_P_1_20_O_P_1_20_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487912
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2OSe
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 H9 1.014569
N1 C2 1.459579
N1 Se4 1.823776
C2 H11 1.093639
C2 C3 1.521008
C2 H10 1.090304
C3 H12 1.092282
C3 H13 1.088561
C3 H14 1.090690
Se4 O8 1.611516
Se4 N5 1.849383
N5 H15 1.015761
N5 C6 1.454485
C6 H16 1.090309
C6 H17 1.092945
C6 C7 1.524013
C7 H18 1.091649
C7 H19 1.091706
C7 H20 1.090373

Total SCF energy

Value Units
Total Energy -2744.04730468 Eh
Nuclear Repulsion 720.37415952 Eh
Electronic Energy -3464.42146420 Eh
One Electron Energy -5242.61389612 Eh
Two Electron Energy 1778.19243193 Eh
Potential Energy -5483.79139177 Eh
Kinetic Energy 2739.74408709 Eh
Virial Ratio 2.00157066

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.34009 0.06899 -0.27110
y 0.66556 -1.89002 -1.22447
z -14.64528 14.56004 -0.08524
μ [Debye] 3.19507

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2744.04730468 Eh
Dispersion correction -0.01039598 Eh
Final Single Point Energy -2744.01557322 Eh
Nuclear Repulsion 720.37415952 Eh
Zero point vibrational energy 0.17484593 Eh
Total enthalpy -2743.82914553 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0137738 Eh
Rotational entropy 0.01400174 Eh
Translational entropy 0.01972799 Eh
Final entropy 0.04750353 Eh
Final Gibbs free energy -2743.87664906 Eh

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