GENERAL INFO

Title: Ni_2TFA_2H2O_Iso4_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451481
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C4H4F6NiO6
Calculation type: Single point
Method: DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C6 1.245298
O2 C3 1.262950
O2 Ni21 2.094958
C3 C8 1.545927
C3 O5 1.263213
O4 C6 1.270340
O4 Ni21 1.978889
O5 Ni21 2.098872
C6 C7 1.559265
C7 F11 1.349249
C7 F9 1.358837
C7 F10 1.357020
C8 F14 1.356560
C8 F13 1.347129
C8 F12 1.353765
O15 H16 0.971442
O15 Ni21 2.005191
O15 H17 1.008824
O18 H20 0.973522
O18 H19 0.973410
O18 Ni21 2.034342

Solvation input

CPCM Dielectric -0.04138557821077Eh

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
Ni 1.9560

Total SCF energy

Value Units
Total Energy -2713.72658105427172 Eh
Nuclear Repulsion 1823.38464017424644 Eh
Electronic Energy -4537.06983358406615 Eh
One Electron Energy -7396.55788232483792 Eh
Two Electron Energy 2859.48804874077132 Eh
Potential Energy -5420.64428000597218 Eh
Kinetic Energy 2706.91769895170091 Eh
Virial Ratio 2.00251536354622

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -5.578225846 5.415010921 -0.163214925
y -5.953041823 4.997854310 -0.955187513
z -8.253113146 5.820879634 -2.432233512
μ [Debye] 6.654843738

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2713.72658105 Eh
Dispersion correction -0.03306854 Eh
Final Single Point Energy -2713.7596496 Eh
CPCM Dielectric -0.04138558 Eh
Nuclear Repulsion 1823.38464017 Eh
<S^2> 2.003 (expected value: 2)

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