GENERAL INFO

Title: TFA_neutral_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451585
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C2HF3O2
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 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 -0.00993219222988Eh

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 -527.06681368069837 Eh
Nuclear Repulsion 332.58791071754911 Eh
Electronic Energy -859.64479220601754 Eh
One Electron Energy -1388.71360917832908 Eh
Two Electron Energy 529.06881697231154 Eh
Potential Energy -1052.18218880170161 Eh
Kinetic Energy 525.11537512100324 Eh
Virial Ratio 2.00371620914593

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 1.991833202 -2.062429220 -0.070596018
y -4.578167213 3.690249169 -0.887918044
z 1.833857441 -1.060396724 0.773460718
μ [Debye] 2.998485457

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -527.06681368 Eh
Dispersion correction -0.00593899 Eh
Final Single Point Energy -527.09616529 Eh
CPCM Dielectric -0.00993219 Eh
Nuclear Repulsion 332.58791072 Eh
Zero point vibrational energy 0.03705211 Eh
<S^2> -0 (expected value: 0)
Total enthalpy -527.05175299 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00614797 Eh
Rotational entropy 0.01293741 Eh
Translational entropy 0.01905709 Eh
Final entropy 0.03814247 Eh
Final Gibbs free energy -527.08989546 Eh

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