GENERAL INFO

Title: Se_24_R_1_24_R_1_24_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487963
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12N2Se
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 Se8 1.813694
N1 C2 1.353961
N1 H16 1.020596
C2 C7 1.425842
C2 C3 1.424291
C3 H17 1.082981
C3 C4 1.375755
C4 H18 1.081132
C4 C5 1.392204
C5 H19 1.082577
C5 C6 1.410037
C6 C7 1.364122
C6 H20 1.081616
C7 H21 1.084007
Se8 N9 1.816067
N9 H22 1.020551
N9 C10 1.353085
C10 C15 1.425708
C10 C11 1.424740
C11 H23 1.083034
C11 C12 1.376085
C12 C13 1.392146
C12 H24 1.081220
C13 C14 1.409974
C13 H25 1.082539
C14 C15 1.363834
C14 H26 1.081559
C15 H27 1.084015

Total SCF energy

Value Units
Total Energy -2972.50089913 Eh
Nuclear Repulsion 1367.66401663 Eh
Electronic Energy -4340.16491577 Eh
One Electron Energy -6794.85712130 Eh
Two Electron Energy 2454.69220553 Eh
Potential Energy -5938.87380594 Eh
Kinetic Energy 2966.37290680 Eh
Virial Ratio 2.00206582

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.52038 -1.46889 0.05149
y -39.32756 37.86717 -1.46039
z -3.89130 3.74849 -0.14281
μ [Debye] 3.73202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2972.50089913 Eh
Dispersion correction -0.02359017 Eh
Final Single Point Energy -2972.4774319 Eh
Nuclear Repulsion 1367.66401663 Eh
Zero point vibrational energy 0.22272577 Eh
Total enthalpy -2972.24138166 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01609873 Eh
Rotational entropy 0.01534325 Eh
Translational entropy 0.02024184 Eh
Final entropy 0.05168381 Eh
Final Gibbs free energy -2972.29306547 Eh

Report data Creative Commons License
This HTML file Creative Commons License