GENERAL INFO

Title: Se_33_P_1_33_F_P_1_33_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488077
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2Se
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 1.829469
Se2 C4 1.904690
Se2 F3 1.828196
Se2 C11 1.904788
C4 C9 1.375963
C4 C5 1.394003
C5 C6 1.387282
C5 C10 1.465140
C6 H16 1.082416
C6 C7 1.387839
C7 C8 1.386847
C7 H17 1.081643
C8 H18 1.081402
C8 C9 1.390542
C9 H19 1.081650
C10 C15 1.387251
C10 C11 1.394128
C11 C12 1.375950
C12 C13 1.390599
C12 H20 1.081640
C13 H21 1.081414
C13 C14 1.386882
C14 C15 1.387825
C14 H22 1.081641
C15 H23 1.082372

Total SCF energy

Value Units
Total Energy -3060.82196226 Eh
Nuclear Repulsion 1416.36581280 Eh
Electronic Energy -4477.18777506 Eh
One Electron Energy -7063.27378361 Eh
Two Electron Energy 2586.08600855 Eh
Potential Energy -6115.27246980 Eh
Kinetic Energy 3054.45050753 Eh
Virial Ratio 2.00208596

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.35660 -0.34464 0.01196
y -28.11806 27.05384 -1.06422
z -1.37880 1.32478 -0.05402
μ [Debye] 2.70869

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3060.82196226 Eh
Dispersion correction -0.01762242 Eh
Final Single Point Energy -3060.80174106 Eh
Nuclear Repulsion 1416.3658128 Eh
Zero point vibrational energy 0.17041739 Eh
Total enthalpy -3060.61849358 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01513496 Eh
Rotational entropy 0.01530017 Eh
Translational entropy 0.0202735 Eh
Final entropy 0.05070863 Eh
Final Gibbs free energy -3060.66920222 Eh

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