GENERAL INFO

Title: Co_2TFA_2H2O_Iso2_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451389
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 1.269742
O1 Co18 2.065660
O2 C3 1.254327
C3 C8 1.548771
C3 O5 1.267373
O4 C6 1.251999
O5 Co18 2.070447
C6 C7 1.548957
C7 F10 1.355469
C7 F11 1.348124
C7 F9 1.357907
C8 F12 1.356189
C8 F14 1.348367
C8 F13 1.357143
O15 H17 0.972216
O15 H16 0.972394
O15 Co18 2.055421
Co18 O19 2.055968
O19 H20 0.972449
O19 H21 0.972279

Solvation input

CPCM Dielectric -0.03709200787552Eh

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 -2588.18263454571979 Eh
Nuclear Repulsion 1820.35272019606009 Eh
Electronic Energy -4408.49825743141446 Eh
One Electron Energy -7212.05522020737681 Eh
Two Electron Energy 2803.55696277596280 Eh
Potential Energy -5169.76157489351681 Eh
Kinetic Energy 2581.57894034779702 Eh
Virial Ratio 2.00255800591441

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 5.538122176 -3.398790232 2.139331944
y 2.446958347 -1.502996729 0.943961618
z 3.387558427 -2.079931478 1.307626949
μ [Debye] 6.809786111

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2588.18263455 Eh
Dispersion correction -0.03314181 Eh
Final Single Point Energy -2588.21577635 Eh
CPCM Dielectric -0.03709201 Eh
Nuclear Repulsion 1820.3527202 Eh
<S^2> 3.755 (expected value: 3.75)

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