GENERAL INFO

Title: TFA_neutral_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451584
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C2HF3O2
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 0

Bond distances

Atom1 Atom2 Distance
C1 F7 1.342421
C1 F5 1.353555
C1 F6 1.353205
C1 C2 1.554794
C2 O3 1.206566
C2 O4 1.333222
O4 H8 0.979053

Solvation input

CPCM Dielectric -0.01190327556752Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 2.0400
O 1.8240
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -526.83223827384768 Eh
Nuclear Repulsion 334.19261144377219 Eh
Electronic Energy -861.01294631096630 Eh
One Electron Energy -1392.19727029489854 Eh
Two Electron Energy 531.18432398393225 Eh
Potential Energy -1051.66909954388757 Eh
Kinetic Energy 524.83686127003978 Eh
Virial Ratio 2.00380189950641

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 1.991832773 -2.057877400 -0.066044627
y -4.578167153 3.680012308 -0.898154846
z 1.833857443 -1.056811154 0.777046289
μ [Debye] 3.023398956

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -526.83223827 Eh
Dispersion correction -0.00816065 Eh
Final Single Point Energy -526.84039892 Eh
CPCM Dielectric -0.01190328 Eh
Nuclear Repulsion 334.19261144 Eh
<S^2> 0 (expected value: 0)

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