GENERAL INFO

Title: Se_28_P_1_28_F_1_P_1_28_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488002
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F3N2Se
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 1

Bond distances

Atom1 Atom2 Distance
F1 N2 1.353619
N2 F3 1.347753
N2 Se4 1.958847
Se4 N6 1.726815
Se4 F5 1.698419
N6 C7 1.420332
N6 C10 1.408703
C7 C8 1.343068
C7 H11 1.078555
C8 H12 1.077716
C8 C9 1.439059
C9 C10 1.346515
C9 H13 1.078190
C10 H14 1.077043

Total SCF energy

Value Units
Total Energy -2962.66863617 Eh
Nuclear Repulsion 925.62448953 Eh
Electronic Energy -3888.29312570 Eh
One Electron Energy -5936.89927925 Eh
Two Electron Energy 2048.60615356 Eh
Potential Energy -5920.10475958 Eh
Kinetic Energy 2957.43612341 Eh
Virial Ratio 2.00176927

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -18.90497 17.82551 -1.07946
y -8.87867 9.11910 0.24043
z 2.46641 -2.99229 -0.52589
μ [Debye] 3.11263

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2962.66863617 Eh
Dispersion correction -0.00782259 Eh
Final Single Point Energy -2962.64066922 Eh
Nuclear Repulsion 925.62448953 Eh
Zero point vibrational energy 0.08658531 Eh
Total enthalpy -2962.54330557 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01235598 Eh
Rotational entropy 0.01436989 Eh
Translational entropy 0.01996221 Eh
Final entropy 0.04668808 Eh
Final Gibbs free energy -2962.58999365 Eh

Report data Creative Commons License
This HTML file Creative Commons License