GENERAL INFO

Title: Se_19_R_1_19_R_1_19_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487891
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2Se
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 2

Bond distances

Atom1 Atom2 Distance
N1 H6 1.027694
N1 Se2 1.705578
N1 H7 1.025410
Se2 N3 1.696297
N3 C4 1.485948
N3 H8 1.029121
C4 H10 1.097288
C4 H9 1.097495
C4 C5 1.503686
C5 H12 1.091151
C5 H13 1.095732
C5 H11 1.095233

Total SCF energy

Value Units
Total Energy -2589.77694431 Eh
Nuclear Repulsion 385.93197480 Eh
Electronic Energy -2975.70891911 Eh
One Electron Energy -4335.41180788 Eh
Two Electron Energy 1359.70288877 Eh
Potential Energy -5176.40219924 Eh
Kinetic Energy 2586.62525494 Eh
Virial Ratio 2.00121846

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -10.68476 11.60338 0.91862
y -3.13745 2.51625 -0.62120
z -8.06726 7.12110 -0.94616
μ [Debye] 3.70525

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2589.77694431 Eh
Dispersion correction -0.00557149 Eh
Final Single Point Energy -2589.75564348 Eh
Nuclear Repulsion 385.9319748 Eh
Zero point vibrational energy 0.11135339 Eh
Total enthalpy -2589.63656448 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00665325 Eh
Rotational entropy 0.01269845 Eh
Translational entropy 0.01933824 Eh
Final entropy 0.03868994 Eh
Final Gibbs free energy -2589.67525442 Eh

Report data Creative Commons License
This HTML file Creative Commons License