GENERAL INFO

Title: Se_12_P_1_12_F_P_1_12_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487801
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4F2N2Se
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 Se2 1.799230
N1 H6 1.012278
N1 H7 1.012152
Se2 F3 1.814474
Se2 N5 1.814263
Se2 F4 1.816453
N5 H8 1.010976
N5 H9 1.011249

Total SCF energy

Value Units
Total Energy -2711.41544654 Eh
Nuclear Repulsion 456.69276119 Eh
Electronic Energy -3168.10820773 Eh
One Electron Energy -4682.73421555 Eh
Two Electron Energy 1514.62600783 Eh
Potential Energy -5419.17751881 Eh
Kinetic Energy 2707.76207228 Eh
Virial Ratio 2.00134922

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.56341 -2.84134 0.72207
y -6.15225 5.96848 -0.18377
z 0.14241 -0.25733 -0.11493
μ [Debye] 1.91625

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2711.41544654 Eh
Dispersion correction -0.00344676 Eh
Final Single Point Energy -2711.38277057 Eh
Nuclear Repulsion 456.69276119 Eh
Zero point vibrational energy 0.06012742 Eh
Total enthalpy -2711.31519611 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00566119 Eh
Rotational entropy 0.01256727 Eh
Translational entropy 0.01943604 Eh
Final entropy 0.0376645 Eh
Final Gibbs free energy -2711.35286061 Eh

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