GENERAL INFO

Title: Se_14_P_1_14_O_P_1_14_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487828
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2OSe
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
C1 N2 1.456753
C1 H8 1.089436
C1 H9 1.087880
C1 H7 1.092439
N2 H10 1.014325
N2 Se3 1.829133
Se3 N4 1.844286
Se3 O6 1.609625
N4 C5 1.450740
N4 H11 1.014445
C5 H14 1.096736
C5 H12 1.089301
C5 H13 1.090105

Total SCF energy

Value Units
Total Energy -2665.57822777 Eh
Nuclear Repulsion 514.75045707 Eh
Electronic Energy -3180.32868485 Eh
One Electron Energy -4727.68347110 Eh
Two Electron Energy 1547.35478626 Eh
Potential Energy -5327.55407191 Eh
Kinetic Energy 2661.97584414 Eh
Virial Ratio 2.00135327

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.04954 2.38674 -0.66280
y -8.28352 8.82708 0.54357
z -12.59620 11.71520 -0.88100
μ [Debye] 3.12437

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2665.57822777 Eh
Dispersion correction -0.00660779 Eh
Final Single Point Energy -2665.5528298 Eh
Nuclear Repulsion 514.75045707 Eh
Zero point vibrational energy 0.11623399 Eh
Total enthalpy -2665.42738731 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00947634 Eh
Rotational entropy 0.01318188 Eh
Translational entropy 0.01949247 Eh
Final entropy 0.04215069 Eh
Final Gibbs free energy -2665.469538 Eh

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