GENERAL INFO

Title: Cu_2TFA_1H2O_1ACN_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451411
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C6H5CuF6NO5
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 1.240557
O2 C3 1.230335
C3 O5 1.283724
C3 C8 1.560921
O4 C6 1.275162
O4 Cu18 1.958274
O5 Cu18 1.963997
C6 C7 1.560717
C7 F9 1.356556
C7 F10 1.347820
C7 F11 1.357037
C8 F12 1.358184
C8 F13 1.349188
C8 F14 1.359708
O15 H16 0.972442
O15 H17 1.011253
O15 Cu18 1.995923
Cu18 N20 1.955219
C19 N20 1.153831
C19 C21 1.446914
C21 H23 1.093446
C21 H24 1.093427
C21 H22 1.093358

Solvation input

CPCM Dielectric -0.05121352384878Eh

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
N 1.8600

Total SCF energy

Value Units
Total Energy -2902.18472241201562 Eh
Nuclear Repulsion 2059.67887423855063 Eh
Electronic Energy -4961.81237777138085 Eh
One Electron Energy -8132.95608752928638 Eh
Two Electron Energy 3171.14370975790553 Eh
Potential Energy -5797.05079999225745 Eh
Kinetic Energy 2894.86607758024229 Eh
Virial Ratio 2.00252814625466

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -3.669418309 3.371201777 -0.298216532
y 23.618428536 -17.199956063 6.418472473
z 2.074716516 -1.141378797 0.933337719
μ [Debye] 16.503462285

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2902.18472241 Eh
Dispersion correction -0.03875093 Eh
Final Single Point Energy -2902.22347335 Eh
CPCM Dielectric -0.05121352 Eh
Nuclear Repulsion 2059.67887424 Eh
<S^2> 0.752 (expected value: 0.75)

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