GENERAL INFO

Title: Cu_2TFA_3H2O_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451443
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C4H6CuF6O7
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 C6 1.244067
O2 C3 1.241454
C3 O5 1.273362
C3 C8 1.560409
O4 C6 1.270197
O4 Cu24 1.971817
O5 Cu24 1.975627
C6 C7 1.560460
C7 F9 1.358060
C7 F11 1.348878
C7 F10 1.356485
C8 F12 1.357406
C8 F14 1.357709
C8 F13 1.348157
O15 H17 1.010424
O15 H16 0.972109
O15 Cu24 1.997768
O18 H20 0.970973
O18 H19 0.971023
O21 H22 0.972032
O21 H23 1.007768
O21 Cu24 2.002026

Solvation input

CPCM Dielectric -0.03901760830567Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
F 1.7640
H 1.3200
Cu 1.6800

Total SCF energy

Value Units
Total Energy -2922.33504018036683 Eh
Nuclear Repulsion 2029.40637817767561 Eh
Electronic Energy -4951.70240139202360 Eh
One Electron Energy -8102.80459736900320 Eh
Two Electron Energy 3151.10219597697960 Eh
Potential Energy -5837.39341289553704 Eh
Kinetic Energy 2915.05837271517066 Eh
Virial Ratio 2.00249623387761

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -1.688531338 1.330031329 -0.358500009
y 3.499629397 -2.371913798 1.127715598
z 4.151271356 -3.646607544 0.504663812
μ [Debye] 3.269892765

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2922.33504018 Eh
Dispersion correction -0.03848953 Eh
Final Single Point Energy -2922.37352971 Eh
CPCM Dielectric -0.03901761 Eh
Nuclear Repulsion 2029.40637818 Eh
<S^2> 0.752 (expected value: 0.75)

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