GENERAL INFO

Title: Se_13_P_1_13_O_P_1_13_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487816
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6N2OSe
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 H6 1.013623
N1 Se2 1.830547
N1 H7 1.014949
Se2 O5 1.610316
Se2 N3 1.846476
N3 H8 1.014680
N3 C4 1.454720
C4 H10 1.090110
C4 H11 1.089550
C4 H9 1.092483

Total SCF energy

Value Units
Total Energy -2626.35420681 Eh
Nuclear Repulsion 411.05007995 Eh
Electronic Energy -3037.40428676 Eh
One Electron Energy -4468.30354052 Eh
Two Electron Energy 1430.89925376 Eh
Potential Energy -5249.44689245 Eh
Kinetic Energy 2623.09268564 Eh
Virial Ratio 2.00124339

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.25919 6.72115 -0.53804
y -5.97872 6.60531 0.62659
z 10.58644 -9.40905 1.17739
μ [Debye] 3.65555

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2626.35420681 Eh
Dispersion correction -0.00486904 Eh
Final Single Point Energy -2626.33252854 Eh
Nuclear Repulsion 411.05007995 Eh
Zero point vibrational energy 0.0865732 Eh
Total enthalpy -2626.23804563 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00700649 Eh
Rotational entropy 0.0126475 Eh
Translational entropy 0.01935818 Eh
Final entropy 0.03901217 Eh
Final Gibbs free energy -2626.2770578 Eh

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