GENERAL INFO

Title: S_11_R_1_11_R_1_11_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487303
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3S
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 1.293075
C2 F10 1.293618
C2 F11 1.285634
C2 S3 1.985697
S3 C4 1.636455
C4 C5 1.460165
C4 C9 1.479653
C5 H12 1.080641
C5 C6 1.351156
C6 C7 1.433341
C6 H13 1.082991
C7 H14 1.086671
C7 C8 1.417593
C8 C9 1.353761
C8 H15 1.082853
C9 H16 1.085655

Total SCF energy

Value Units
Total Energy -965.04322630 Eh
Nuclear Repulsion 706.95083234 Eh
Electronic Energy -1671.99405864 Eh
One Electron Energy -2700.88273642 Eh
Two Electron Energy 1028.88867778 Eh
Potential Energy -1926.02694858 Eh
Kinetic Energy 960.98372229 Eh
Virial Ratio 2.00422432

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -18.96798 14.65350 -4.31448
y -0.25284 -0.02634 -0.27918
z -0.11398 0.08383 -0.03016
μ [Debye] 10.98974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -965.0432263 Eh
Dispersion correction -0.00954378 Eh
Final Single Point Energy -965.01817481 Eh
Nuclear Repulsion 706.95083234 Eh
Zero point vibrational energy 0.10804065 Eh
Total enthalpy -964.89910057 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01261812 Eh
Rotational entropy 0.0145244 Eh
Translational entropy 0.01968924 Eh
Final entropy 0.04683177 Eh
Final Gibbs free energy -964.94593233 Eh

Report data Creative Commons License
This HTML file Creative Commons License