GENERAL INFO

Title: Se_13_P_1_13_F_1_P_1_13_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487810
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6FN2Se
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 Se2 1.744820
N1 H7 1.014974
N1 H6 1.016163
Se2 N4 1.731740
Se2 F3 1.723797
N4 H8 1.014813
N4 C5 1.464740
C5 H11 1.086482
C5 H10 1.089531
C5 H9 1.088032

Total SCF energy

Value Units
Total Energy -2650.70158717 Eh
Nuclear Repulsion 427.50091868 Eh
Electronic Energy -3078.20250585 Eh
One Electron Energy -4520.28749631 Eh
Two Electron Energy 1442.08499046 Eh
Potential Energy -5297.94841788 Eh
Kinetic Energy 2647.24683071 Eh
Virial Ratio 2.00130504

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.15671 8.78330 -0.37341
y -0.84158 1.27563 0.43405
z -11.05606 10.24775 -0.80831
μ [Debye] 2.51779

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2650.70158717 Eh
Dispersion correction -0.00461967 Eh
Final Single Point Energy -2650.67851554 Eh
Nuclear Repulsion 427.50091868 Eh
Zero point vibrational energy 0.0862768 Eh
Total enthalpy -2650.5841524 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00731026 Eh
Rotational entropy 0.01269515 Eh
Translational entropy 0.01938798 Eh
Final entropy 0.03939339 Eh
Final Gibbs free energy -2650.62354579 Eh

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