GENERAL INFO

Title: Se_23_P_1_23_F_1_P_1_23_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487942
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8FN2Se
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
N1 H11 1.018694
N1 H12 1.014356
N1 Se2 1.737071
Se2 F3 1.726789
Se2 N4 1.742754
N4 C5 1.435698
N4 H13 1.016024
C5 C6 1.390180
C5 C10 1.390019
C6 H14 1.082255
C6 C7 1.385526
C7 H15 1.081084
C7 C8 1.388477
C8 H16 1.081378
C8 C9 1.387576
C9 H17 1.081137
C9 C10 1.386636
C10 H18 1.082245

Total SCF energy

Value Units
Total Energy -2842.02687189 Eh
Nuclear Repulsion 850.34635603 Eh
Electronic Energy -3692.37322792 Eh
One Electron Energy -5616.41099841 Eh
Two Electron Energy 1924.03777049 Eh
Potential Energy -5679.10749608 Eh
Kinetic Energy 2837.08062419 Eh
Virial Ratio 2.00174343

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -27.71994 28.39053 0.67059
y 9.93486 -9.69671 0.23815
z -5.59800 5.12751 -0.47049
μ [Debye] 2.16838

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2842.02687189 Eh
Dispersion correction -0.01143829 Eh
Final Single Point Energy -2842.00123611 Eh
Nuclear Repulsion 850.34635603 Eh
Zero point vibrational energy 0.14060459 Eh
Total enthalpy -2841.84984829 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01187066 Eh
Rotational entropy 0.01447944 Eh
Translational entropy 0.01989549 Eh
Final entropy 0.04624559 Eh
Final Gibbs free energy -2841.89609388 Eh

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