GENERAL INFO

Title: Cu_2TFA_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451449
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C4CuF6O4
Calculation type: Single point
Method: DFT ( b3lyp )

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 -0.02444250989725Eh

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 -2692.96557456913570 Eh
Nuclear Repulsion 1450.11691284620565 Eh
Electronic Energy -4143.05804121522306 Eh
One Electron Energy -6627.64295439439775 Eh
Two Electron Energy 2484.58491317917469 Eh
Potential Energy -5379.54771035403064 Eh
Kinetic Energy 2686.58213578489540 Eh
Virial Ratio 2.00237604452855

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.004508446 -0.000709537 0.003798909
y -0.001371909 -0.000248082 -0.001619991
z -0.001581750 -0.002502512 -0.004084262
μ [Debye] 0.014763728

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2692.96557457 Eh
Dispersion correction -0.02192825 Eh
Final Single Point Energy -2692.98750282 Eh
CPCM Dielectric -0.02444251 Eh
Nuclear Repulsion 1450.11691285 Eh
<S^2> 0.752 (expected value: 0.75)

Report data Creative Commons License
This HTML file Creative Commons License