GENERAL INFO

Title: S_4_P_1_4_F_P_1_4_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487705
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F2S
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
S1 C4 1.806532
S1 F2 1.717374
S1 H10 1.335721
S1 F3 1.720743
C4 C9 1.388436
C4 C5 1.387673
C5 C6 1.386297
C5 H11 1.078104
C6 C7 1.385806
C6 H12 1.081663
C7 C8 1.385504
C7 H13 1.081778
C8 C9 1.386369
C8 H14 1.081633
C9 H15 1.078402

Total SCF energy

Value Units
Total Energy -828.74368440 Eh
Nuclear Repulsion 533.76719790 Eh
Electronic Energy -1362.51088230 Eh
One Electron Energy -2201.35458240 Eh
Two Electron Energy 838.84370010 Eh
Potential Energy -1653.96373634 Eh
Kinetic Energy 825.22005194 Eh
Virial Ratio 2.00426993

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.77969 -9.84645 0.93324
y 0.63900 -0.82138 -0.18238
z 0.12472 -0.03647 0.08825
μ [Debye] 2.42737

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -828.7436844 Eh
Dispersion correction -0.00888075 Eh
Final Single Point Energy -828.72057687 Eh
Nuclear Repulsion 533.7671979 Eh
Zero point vibrational energy 0.11048518 Eh
Total enthalpy -828.60135432 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00809648 Eh
Rotational entropy 0.01399451 Eh
Translational entropy 0.01942811 Eh
Final entropy 0.0415191 Eh
Final Gibbs free energy -828.64287342 Eh

Report data Creative Commons License
This HTML file Creative Commons License