GENERAL INFO

Title: Se_19_P_1_19_F_P_1_19_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487885
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8F2N2Se
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 0

Bond distances

Atom1 Atom2 Distance
N1 H9 1.011633
N1 H8 1.011994
N1 Se2 1.799221
Se2 F3 1.812549
Se2 N5 1.825423
Se2 F4 1.826218
N5 H10 1.014014
N5 C6 1.460636
C6 H11 1.097563
C6 C7 1.519462
C6 H12 1.086671
C7 H13 1.089757
C7 H14 1.089209
C7 H15 1.091635

Total SCF energy

Value Units
Total Energy -2789.87106381 Eh
Nuclear Repulsion 658.02655051 Eh
Electronic Energy -3447.89761431 Eh
One Electron Energy -5188.88580943 Eh
Two Electron Energy 1740.98819511 Eh
Potential Energy -5575.40292178 Eh
Kinetic Energy 2785.53185797 Eh
Virial Ratio 2.00155777

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.50292 19.69182 -0.81110
y 7.54533 -7.22657 0.31876
z 2.13070 -1.84532 0.28538
μ [Debye] 2.33088

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2789.87106381 Eh
Dispersion correction -0.00682575 Eh
Final Single Point Energy -2789.83087644 Eh
Nuclear Repulsion 658.02655051 Eh
Zero point vibrational energy 0.11850581 Eh
Total enthalpy -2789.70204613 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01120128 Eh
Rotational entropy 0.01370938 Eh
Translational entropy 0.01968035 Eh
Final entropy 0.04459101 Eh
Final Gibbs free energy -2789.74663714 Eh

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