GENERAL INFO

Title: Se_20_P_1_20_F_1_P_1_20_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487906
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2Se
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 H9 1.014393
N1 C7 1.473023
N1 Se2 1.736216
Se2 F3 1.736705
Se2 N4 1.738873
N4 H10 1.015742
N4 C5 1.480500
C5 H11 1.089202
C5 H12 1.091093
C5 C6 1.514362
C6 H15 1.088556
C6 H14 1.092330
C6 H13 1.090237
C7 H17 1.089389
C7 H16 1.091280
C7 C8 1.517604
C8 H18 1.088709
C8 H19 1.089940
C8 H20 1.089032

Total SCF energy

Value Units
Total Energy -2768.40305510 Eh
Nuclear Repulsion 746.64646826 Eh
Electronic Energy -3515.04952336 Eh
One Electron Energy -5311.47951637 Eh
Two Electron Energy 1796.42999301 Eh
Potential Energy -5532.33009306 Eh
Kinetic Energy 2763.92703796 Eh
Virial Ratio 2.00161944

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.43925 -3.13461 0.30464
y -12.03694 11.15090 -0.88604
z -10.43859 10.54698 0.10839
μ [Debye] 2.39741

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2768.4030551 Eh
Dispersion correction -0.01029129 Eh
Final Single Point Energy -2768.37091818 Eh
Nuclear Repulsion 746.64646826 Eh
Zero point vibrational energy 0.17432894 Eh
Total enthalpy -2768.18462012 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01460601 Eh
Rotational entropy 0.01400277 Eh
Translational entropy 0.019751 Eh
Final entropy 0.04835978 Eh
Final Gibbs free energy -2768.2329799 Eh

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