GENERAL INFO

Title: Se_16_R_1_16_R_1_16_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487855
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
C1 H8 1.091781
C1 N2 1.484645
C1 H9 1.091063
C1 H10 1.089358
N2 Se4 1.715793
N2 C3 1.468007
C3 H11 1.091403
C3 H13 1.091900
C3 H12 1.084890
Se4 N5 1.715469
N5 C6 1.484955
N5 C7 1.467887
C6 H15 1.091544
C6 H16 1.089531
C6 H14 1.091137
C7 H17 1.091827
C7 H18 1.091390
C7 H19 1.084762

Total SCF energy

Value Units
Total Energy -2668.26238298 Eh
Nuclear Repulsion 601.48223318 Eh
Electronic Energy -3269.74461616 Eh
One Electron Energy -4866.76733385 Eh
Two Electron Energy 1597.02271770 Eh
Potential Energy -5332.71422909 Eh
Kinetic Energy 2664.45184611 Eh
Virial Ratio 2.00143014

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.85941 0.80057 -0.05885
y -13.45769 12.53200 -0.92568
z 7.16190 -6.67182 0.49008
μ [Debye] 2.66651

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2668.26238298 Eh
Dispersion correction -0.00968209 Eh
Final Single Point Energy -2668.23608634 Eh
Nuclear Repulsion 601.48223318 Eh
Zero point vibrational energy 0.16938905 Eh
Total enthalpy -2668.05570582 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01258717 Eh
Rotational entropy 0.01363483 Eh
Translational entropy 0.01959851 Eh
Final entropy 0.0458205 Eh
Final Gibbs free energy -2668.10152633 Eh

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