GENERAL INFO

Title: Co_2TFA_2H2O_Iso5_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451395
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 1.241622
O2 C3 1.273240
O2 Co21 2.025740
C3 C8 1.547298
C3 O5 1.250646
O4 C6 1.276089
O4 Co21 1.980825
C6 C7 1.558155
C7 F10 1.348301
C7 F9 1.358470
C7 F11 1.357549
C8 F13 1.347696
C8 F14 1.355769
C8 F12 1.355903
O15 Co21 2.015124
O15 H16 0.970699
O15 H17 1.005495
O18 H20 0.972204
O18 H19 0.972346
O18 Co21 2.033145

Solvation input

CPCM Dielectric -0.03592692295125Eh

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 -2588.18715130509554 Eh
Nuclear Repulsion 1789.30098592075751 Eh
Electronic Energy -4377.45220453900038 Eh
One Electron Energy -7149.78703208128536 Eh
Two Electron Energy 2772.33482754228544 Eh
Potential Energy -5169.78925551446810 Eh
Kinetic Energy 2581.60210420937210 Eh
Virial Ratio 2.00255075988859

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -4.975134048 5.060087551 0.084953503
y -3.728221925 3.060765403 -0.667456522
z -6.698404125 3.758858464 -2.939545660
μ [Debye] 7.664962028

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2588.18715131 Eh
Dispersion correction -0.03192019 Eh
Final Single Point Energy -2588.21907149 Eh
CPCM Dielectric -0.03592692 Eh
Nuclear Repulsion 1789.30098592 Eh
<S^2> 3.755 (expected value: 3.75)

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