GENERAL INFO

Title: Se_20_R_1_20_R_1_20_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487915
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2Se
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 Se4 1.706528
N1 C2 1.487595
N1 H8 1.025083
C2 C3 1.506122
C2 H9 1.094858
C2 H10 1.094660
C3 H13 1.094191
C3 H11 1.094320
C3 H12 1.090514
Se4 N5 1.706283
N5 C6 1.488867
N5 H14 1.025026
C6 C7 1.506407
C6 H16 1.094693
C6 H15 1.094670
C7 H17 1.090514
C7 H19 1.094227
C7 H18 1.094291

Total SCF energy

Value Units
Total Energy -2668.27096363 Eh
Nuclear Repulsion 585.36108013 Eh
Electronic Energy -3253.63204375 Eh
One Electron Energy -4834.77208260 Eh
Two Electron Energy 1581.14003884 Eh
Potential Energy -5332.69878026 Eh
Kinetic Energy 2664.42781663 Eh
Virial Ratio 2.00144239

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.01217 -0.00005 -0.01222
y 0.57077 -1.93778 -1.36701
z -0.01903 -0.06187 -0.08091
μ [Debye] 3.48087

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2668.27096363 Eh
Dispersion correction -0.00901813 Eh
Final Single Point Energy -2668.24309901 Eh
Nuclear Repulsion 585.36108013 Eh
Zero point vibrational energy 0.16968703 Eh
Total enthalpy -2668.06292733 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01185673 Eh
Rotational entropy 0.01361575 Eh
Translational entropy 0.01959851 Eh
Final entropy 0.04507099 Eh
Final Gibbs free energy -2668.10799832 Eh

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