GENERAL INFO

Title: Co_2TFA_2H2O_Iso1_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451387
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 1.276083
O1 Co21 1.981038
O2 C3 1.250671
C3 O5 1.273280
C3 C8 1.547338
O4 C6 1.241571
O5 Co21 2.025650
C6 C7 1.558230
C7 F11 1.348437
C7 F10 1.358095
C7 F9 1.357742
C8 F13 1.354964
C8 F12 1.356541
C8 F14 1.347755
O15 Co21 2.032800
O15 H16 0.972473
O15 H17 0.972173
O18 H20 1.005489
O18 H19 0.970765
O18 Co21 2.015231

Solvation input

CPCM Dielectric -0.03600210083256Eh

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 -2588.18717969757654 Eh
Nuclear Repulsion 1789.37673548417843 Eh
Electronic Energy -4377.52790852644102 Eh
One Electron Energy -7149.94463783622996 Eh
Two Electron Energy 2772.41672930978848 Eh
Potential Energy -5169.78958163677635 Eh
Kinetic Energy 2581.60240193919981 Eh
Virial Ratio 2.00255065526490

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.122105689 -5.181142735 2.940962954
y 1.695301045 -1.371310435 0.323990609
z 3.854432450 -4.509054276 -0.654621826
μ [Debye] 7.702429209

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2588.1871797 Eh
Dispersion correction -0.03192604 Eh
Final Single Point Energy -2588.21910574 Eh
CPCM Dielectric -0.0360021 Eh
Nuclear Repulsion 1789.37673548 Eh
<S^2> 3.755 (expected value: 3.75)

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