GENERAL INFO

Title: Cu_2TFA_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451450
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C4CuF6O4
Calculation type: Geometry optimization
Method: DFT ( TPSS )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 Cu15 2.022465
O1 C6 1.266730
O2 Cu15 2.021612
O2 C3 1.266744
C3 C8 1.543617
C3 O5 1.265324
O4 Cu15 2.018592
O4 C6 1.265376
O5 Cu15 2.018942
C6 C7 1.543602
C7 F11 1.344085
C7 F9 1.351392
C7 F10 1.351730
C8 F12 1.351863
C8 F14 1.344112
C8 F13 1.351309

Solvation input

CPCM Dielectric -0.04725774431182Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
F 1.7640
Cu 1.6800

Total SCF energy

Value Units
Total Energy -2693.57170370906715 Eh
Nuclear Repulsion 1364.56686936007372 Eh
Electronic Energy -4058.09131532482888 Eh
One Electron Energy -6456.48465605182355 Eh
Two Electron Energy 2398.39334072699467 Eh
Potential Energy -5380.51093860974106 Eh
Kinetic Energy 2686.93923490067436 Eh
Virial Ratio 2.00246841042114

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.004508857 -0.000973526 0.003535331
y -0.001371826 0.000022583 -0.001349243
z -0.001581274 -0.001984197 -0.003565471
μ [Debye] 0.013215298

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2693.57170371 Eh
Dispersion correction -0.01585062 Eh
Final Single Point Energy -2693.60831929 Eh
CPCM Dielectric -0.04725774 Eh
Nuclear Repulsion 1364.56686936 Eh
Zero point vibrational energy 0.05364683 Eh
<S^2> 0.751 (expected value: 0.75)
Total enthalpy -2693.53944715 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.02088367 Eh
Rotational entropy 0.01567695 Eh
Translational entropy 0.0203771 Eh
Final entropy 0.05759218 Eh
Final Gibbs free energy -2693.59703932 Eh

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