GENERAL INFO

Title: Co_2TFA_2H2O_Iso3_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451391
Program: Orca 6.0.1 - RELEASE
Author: Ieritano, Christian
Formula: C4H4CoF6O6
Calculation type: Single point
Method: DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 4
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C6 1.239985
O2 C3 1.239164
C3 O5 1.280617
C3 C8 1.557749
O4 C6 1.279644
O4 Co21 1.955569
O5 Co21 1.949267
C6 C7 1.557622
C7 F11 1.357142
C7 F9 1.347282
C7 F10 1.356592
C8 F14 1.356262
C8 F12 1.357334
C8 F13 1.347190
O15 H16 0.971631
O15 H17 1.008908
O15 Co21 1.995374
O18 H20 1.007235
O18 H19 0.971868
O18 Co21 2.004120

Solvation input

CPCM Dielectric -0.03144786967856Eh

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
Co 2.4000

Total SCF energy

Value Units
Total Energy -2588.18844514021839 Eh
Nuclear Repulsion 1767.84476739552497 Eh
Electronic Energy -4356.00176681597895 Eh
One Electron Energy -7106.12224988740309 Eh
Two Electron Energy 2750.12048307142413 Eh
Potential Energy -5169.81050979118845 Eh
Kinetic Energy 2581.62206465096961 Eh
Virial Ratio 2.00254350959389

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 4.795096439 -3.098147446 1.696948993
y -4.587570806 3.210292418 -1.377278388
z -7.825793537 5.901886441 -1.923907095
μ [Debye] 7.400932837

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2588.18844514 Eh
Dispersion correction -0.0316799 Eh
Final Single Point Energy -2588.22012504 Eh
CPCM Dielectric -0.03144787 Eh
Nuclear Repulsion 1767.8447674 Eh
<S^2> 3.755 (expected value: 3.75)

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