GENERAL INFO

Title: Se_27_R_1_27_R_1_27_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487999
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6N2Se
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 H8 1.023486
N1 H9 1.021593
N1 Se2 1.725116
Se2 N3 1.767598
N3 C4 1.327704
N3 C7 1.490621
C4 H10 1.080016
C4 C5 1.409511
C5 C6 1.430856
C5 H11 1.083764
C6 H12 1.080284
C6 C7 1.337658
C7 H13 1.083075

Total SCF energy

Value Units
Total Energy -2664.57830758 Eh
Nuclear Repulsion 511.90052556 Eh
Electronic Energy -3176.47883315 Eh
One Electron Energy -4685.13100009 Eh
Two Electron Energy 1508.65216695 Eh
Potential Energy -5325.53090739 Eh
Kinetic Energy 2660.95259981 Eh
Virial Ratio 2.00136256

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -12.94475 12.54984 -0.39491
y -11.82464 10.44728 -1.37736
z 0.52260 -0.47430 0.04829
μ [Debye] 3.64409

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2664.57830758 Eh
Dispersion correction -0.00689204 Eh
Final Single Point Energy -2664.56102483 Eh
Nuclear Repulsion 511.90052556 Eh
Zero point vibrational energy 0.0996672 Eh
Total enthalpy -2664.45308065 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00766539 Eh
Rotational entropy 0.01344232 Eh
Translational entropy 0.0195463 Eh
Final entropy 0.04065401 Eh
Final Gibbs free energy -2664.49373466 Eh

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