GENERAL INFO

Title: Cu_2TFA_1ACN_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451409
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C6H3CuF6NO4
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 1.934958
O1 C6 1.287476
O2 C3 1.263141
O2 Cu15 2.061555
C3 O5 1.267025
C3 C8 1.543833
O4 C6 1.228005
O5 Cu15 2.031540
C6 C7 1.560956
C7 F11 1.348454
C7 F9 1.357251
C7 F10 1.359452
C8 F12 1.345414
C8 F14 1.355131
C8 F13 1.349310
Cu15 N21 1.924239
C16 C20 1.446075
C16 H19 1.093566
C16 H18 1.093354
C16 H17 1.093451
C20 N21 1.153741

Solvation input

CPCM Dielectric -0.03816901584404Eh

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
H 1.3200
N 1.8600

Total SCF energy

Value Units
Total Energy -2825.72644973366187 Eh
Nuclear Repulsion 1839.25672014172210 Eh
Electronic Energy -4664.94500155321475 Eh
One Electron Energy -7586.17037139334934 Eh
Two Electron Energy 2921.22536984013459 Eh
Potential Energy -5644.44389887348734 Eh
Kinetic Energy 2818.71744913982548 Eh
Virial Ratio 2.00248659211869

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -15.402150546 10.881410783 -4.520739763
y 2.457960726 -1.070426512 1.387534214
z 11.483299598 -10.216407738 1.266891860
μ [Debye] 12.443744360

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2825.72644973 Eh
Dispersion correction -0.03257706 Eh
Final Single Point Energy -2825.75902679 Eh
CPCM Dielectric -0.03816902 Eh
Nuclear Repulsion 1839.25672014 Eh
<S^2> 0.752 (expected value: 0.75)

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