GENERAL INFO

Title: Se_11_P_1_11_F_P_1_11_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487789
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F5Se
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
F1 Se2 1.817438
Se2 F3 1.824784
Se2 C8 1.932174
Se2 C4 2.011765
C4 F5 1.315665
C4 F6 1.326311
C4 F7 1.319128
C8 C9 1.389534
C8 C13 1.389528
C9 C10 1.385907
C9 H14 1.077833
C10 H15 1.081525
C10 C11 1.385553
C11 C12 1.385699
C11 H16 1.081695
C12 C13 1.386295
C12 H17 1.081532
C13 H18 1.078046

Total SCF energy

Value Units
Total Energy -3167.88534053 Eh
Nuclear Repulsion 1334.66604234 Eh
Electronic Energy -4502.55138288 Eh
One Electron Energy -7060.67372033 Eh
Two Electron Energy 2558.12233745 Eh
Potential Energy -6329.21504921 Eh
Kinetic Energy 3161.32970868 Eh
Virial Ratio 2.00207369

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.79581 -25.63319 1.16261
y 7.67298 -7.56597 0.10701
z -2.47476 2.44073 -0.03403
μ [Debye] 2.96888

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3167.88534053 Eh
Dispersion correction -0.01129551 Eh
Final Single Point Energy -3167.8379007 Eh
Nuclear Repulsion 1334.66604234 Eh
Zero point vibrational energy 0.11425973 Eh
Total enthalpy -3167.71065688 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0161393 Eh
Rotational entropy 0.01502866 Eh
Translational entropy 0.02024111 Eh
Final entropy 0.05140907 Eh
Final Gibbs free energy -3167.76206596 Eh

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