GENERAL INFO

Title: TFA_anion_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451582
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C2F3O2
Calculation type: Single point
Method: DFT ( b3lyp )

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 -0.09433386838073Eh

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 -526.38520910992577 Eh
Nuclear Repulsion 319.93632268561714 Eh
Electronic Energy -846.22719649966780 Eh
One Electron Energy -1375.94526897578589 Eh
Two Electron Energy 529.71807247611810 Eh
Potential Energy -1050.80046136858300 Eh
Kinetic Energy 524.41525225865723 Eh
Virial Ratio 2.00375648275443

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -2.490882913 4.483183274 1.992300361
y 0.008293993 -0.038618056 -0.030324063
z 1.451222036 -2.522336613 -1.071114576
μ [Debye] 5.750009296

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -526.38520911 Eh
Dispersion correction -0.00733133 Eh
Final Single Point Energy -526.39254044 Eh
CPCM Dielectric -0.09433387 Eh
Nuclear Repulsion 319.93632269 Eh
<S^2> 0 (expected value: 0)

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