GENERAL INFO

Title: TFA_anion_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451583
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C2F3O2
Calculation type: Geometry optimization Minimum
Method: DFT ( TPSS )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 O3 1.252902
C1 O2 1.250116
C1 C4 1.576102
C4 F6 1.368826
C4 F5 1.368524
C4 F7 1.360805

Solvation input

CPCM Dielectric -0.09719015518264Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 2.0400
O 1.8240
F 1.7640

Total SCF energy

Value Units
Total Energy -526.63679126514819 Eh
Nuclear Repulsion 323.08592601697387 Eh
Electronic Energy -849.62552712693946 Eh
One Electron Energy -1382.33786352871357 Eh
Two Electron Energy 532.71233640177411 Eh
Potential Energy -1051.51398315399047 Eh
Kinetic Energy 524.87719188884239 Eh
Virial Ratio 2.00335240205423

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -2.490883156 4.450538834 1.959655678
y 0.008293789 -0.037214799 -0.028921010
z 1.451222093 -2.508597105 -1.057375012
μ [Debye] 5.660355708

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -526.63679127 Eh
Dispersion correction -0.00530351 Eh
Final Single Point Energy -526.6468462 Eh
CPCM Dielectric -0.09719016 Eh
Nuclear Repulsion 323.08592602 Eh
Zero point vibrational energy 0.02444076 Eh
<S^2> 0 (expected value: 0)
Total enthalpy -526.61524742 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00605427 Eh
Rotational entropy 0.01292176 Eh
Translational entropy 0.01904451 Eh
Final entropy 0.03802054 Eh
Final Gibbs free energy -526.65326797 Eh

Report data Creative Commons License
This HTML file Creative Commons License