GENERAL INFO

Title: Se_30_R_1_30_R_1_30_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488047
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8N2Se
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 H10 1.017189
N1 H9 1.017291
N1 Se2 1.738023
Se2 N3 1.930362
N3 C4 1.350732
N3 C8 1.358318
C4 H11 1.083222
C4 C5 1.371585
C5 C6 1.449125
C5 H12 1.084255
C6 H13 1.114198
C6 C7 1.450411
C6 H14 1.113738
C7 C8 1.367468
C7 H15 1.084102
C8 H16 1.084077

Total SCF energy

Value Units
Total Energy -2703.88688879 Eh
Nuclear Repulsion 602.91955716 Eh
Electronic Energy -3306.80644596 Eh
One Electron Energy -4919.94479048 Eh
Two Electron Energy 1613.13834453 Eh
Potential Energy -5403.77203637 Eh
Kinetic Energy 2699.88514757 Eh
Virial Ratio 2.00148219

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -22.00306 19.12848 -2.87458
y 11.47114 -9.99641 1.47473
z 5.91937 -5.16028 0.75909
μ [Debye] 8.43566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2703.88688879 Eh
Dispersion correction -0.00908718 Eh
Final Single Point Energy -2703.86459856 Eh
Nuclear Repulsion 602.91955716 Eh
Zero point vibrational energy 0.12970727 Eh
Total enthalpy -2703.72592277 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00869643 Eh
Rotational entropy 0.01392699 Eh
Translational entropy 0.01966456 Eh
Final entropy 0.04228799 Eh
Final Gibbs free energy -2703.76821076 Eh

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