GENERAL INFO

Title: Se_11_P_1_11_F_1_P_1_11_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487786
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F4Se
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
F1 Se2 1.710484
Se2 C3 2.028665
Se2 C7 1.858222
C3 F4 1.307417
C3 F5 1.307136
C3 F6 1.310019
C7 C8 1.399154
C7 C12 1.399991
C8 H13 1.080278
C8 C9 1.379420
C9 C10 1.393443
C9 H14 1.081063
C10 H15 1.081761
C10 C11 1.387244
C11 H16 1.080755
C11 C12 1.383547
C12 H17 1.083874

Total SCF energy

Value Units
Total Energy -3067.93099834 Eh
Nuclear Repulsion 1137.69144315 Eh
Electronic Energy -4205.62244149 Eh
One Electron Energy -6504.78093551 Eh
Two Electron Energy 2299.15849403 Eh
Potential Energy -6129.89110046 Eh
Kinetic Energy 3061.96010212 Eh
Virial Ratio 2.00195002

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -25.91117 24.33122 -1.57996
y 1.89609 -2.46327 -0.56717
z 8.25385 -8.17972 0.07412
μ [Debye] 4.27101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3067.93099834 Eh
Dispersion correction -0.01040904 Eh
Final Single Point Energy -3067.89670948 Eh
Nuclear Repulsion 1137.69144315 Eh
Zero point vibrational energy 0.11154563 Eh
Total enthalpy -3067.77304782 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01472973 Eh
Rotational entropy 0.01488292 Eh
Translational entropy 0.02013495 Eh
Final entropy 0.0497476 Eh
Final Gibbs free energy -3067.82279543 Eh

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