GENERAL INFO

Title: Se_19_P_1_19_F_1_P_1_19_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487882
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8FN2Se
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 1.745191
N1 H7 1.014768
N1 H8 1.015440
Se2 F3 1.726864
Se2 N4 1.730048
N4 H9 1.016506
N4 C5 1.477102
C5 H10 1.091612
C5 C6 1.515919
C5 H11 1.090418
C6 H12 1.088483
C6 H14 1.088619
C6 H13 1.090212

Total SCF energy

Value Units
Total Energy -2689.93884462 Eh
Nuclear Repulsion 515.90732672 Eh
Electronic Energy -3205.84617135 Eh
One Electron Energy -4748.07733065 Eh
Two Electron Energy 1542.23115930 Eh
Potential Energy -5376.08282751 Eh
Kinetic Energy 2686.14398289 Eh
Virial Ratio 2.00141275

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -20.55066 20.34414 -0.20652
y -0.88492 0.38826 -0.49666
z 9.82403 -9.23887 0.58516
μ [Debye] 2.02028

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2689.93884462 Eh
Dispersion correction -0.00631157 Eh
Final Single Point Energy -2689.91241493 Eh
Nuclear Repulsion 515.90732672 Eh
Zero point vibrational energy 0.11550502 Eh
Total enthalpy -2689.78753039 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00962365 Eh
Rotational entropy 0.01334897 Eh
Translational entropy 0.0195196 Eh
Final entropy 0.04249222 Eh
Final Gibbs free energy -2689.8300226 Eh

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