GENERAL INFO

Title: Se_29_R_1_29_R_1_29_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488023
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2Se
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 Se6 1.880402
N1 C5 1.478960
N1 C2 1.302321
C2 C3 1.437412
C2 H12 1.085022
C3 C4 1.345686
C3 H13 1.080069
C4 H14 1.082495
C4 C5 1.491039
C5 H15 1.100442
C5 C11 1.532753
Se6 N7 1.864044
N7 C11 1.472048
N7 C8 1.302729
C8 C9 1.437788
C8 H16 1.084804
C9 C10 1.345661
C9 H17 1.080286
C10 H18 1.082390
C10 C11 1.490995
C11 H19 1.101219

Total SCF energy

Value Units
Total Energy -2817.98746457 Eh
Nuclear Repulsion 909.65886085 Eh
Electronic Energy -3727.64632542 Eh
One Electron Energy -5679.48456518 Eh
Two Electron Energy 1951.83823976 Eh
Potential Energy -5631.11208902 Eh
Kinetic Energy 2813.12462445 Eh
Virial Ratio 2.00172863

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.43167 1.34361 -0.08806
y -0.69132 0.63348 -0.05784
z 25.68662 -23.77961 1.90701
μ [Debye] 4.85463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2817.98746457 Eh
Dispersion correction -0.0132764 Eh
Final Single Point Energy -2817.96440667 Eh
Nuclear Repulsion 909.65886085 Eh
Zero point vibrational energy 0.15259998 Eh
Total enthalpy -2817.80261819 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00873823 Eh
Rotational entropy 0.01455212 Eh
Translational entropy 0.0199296 Eh
Final entropy 0.04321995 Eh
Final Gibbs free energy -2817.84583814 Eh

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