GENERAL INFO

Title: Se_11_R_1_11_R_1_11_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487795
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3Se
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 2

Bond distances

Atom1 Atom2 Distance
F1 C2 1.295271
C2 F11 1.288181
C2 Se3 2.129833
C2 F10 1.293832
Se3 C4 1.773987
C4 C5 1.454385
C4 C9 1.470151
C5 H12 1.080461
C5 C6 1.354368
C6 H13 1.082692
C6 C7 1.427656
C7 C8 1.415675
C7 H14 1.086052
C8 H15 1.082545
C8 C9 1.356588
C9 H16 1.085595

Total SCF energy

Value Units
Total Energy -2967.76680431 Eh
Nuclear Repulsion 937.09042084 Eh
Electronic Energy -3904.85722515 Eh
One Electron Energy -5947.70112738 Eh
Two Electron Energy 2042.84390222 Eh
Potential Energy -5930.25534965 Eh
Kinetic Energy 2962.48854534 Eh
Virial Ratio 2.00178170

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -23.21578 18.94533 -4.27045
y -13.08776 12.12192 -0.96585
z -2.01148 2.28901 0.27753
μ [Debye] 11.15111

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2967.76680431 Eh
Dispersion correction -0.00954763 Eh
Final Single Point Energy -2967.73757053 Eh
Nuclear Repulsion 937.09042084 Eh
Zero point vibrational energy 0.10711157 Eh
Total enthalpy -2967.61906406 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01335869 Eh
Rotational entropy 0.01473915 Eh
Translational entropy 0.02002019 Eh
Final entropy 0.04811803 Eh
Final Gibbs free energy -2967.66718208 Eh

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