GENERAL INFO

Title: Ni_2TFA_2H2O_Iso3_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451479
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 1.243710
O2 C3 1.241468
C3 O5 1.274762
C3 C8 1.559353
O4 Ni21 1.980923
O4 C6 1.272159
O5 Ni21 1.978448
C6 C7 1.559571
C7 F9 1.355272
C7 F11 1.349092
C7 F10 1.359291
C8 F12 1.357881
C8 F14 1.357267
C8 F13 1.348216
O15 Ni21 1.994016
O15 H16 0.971448
O15 H17 1.009007
O18 Ni21 1.994033
O18 H20 1.008329
O18 H19 0.971436

Solvation input

CPCM Dielectric -0.03487518131421Eh

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 -2713.72031986378261 Eh
Nuclear Repulsion 1771.03178326456987 Eh
Electronic Energy -4484.71723004112573 Eh
One Electron Energy -7290.69021517984402 Eh
Two Electron Energy 2805.97298513871829 Eh
Potential Energy -5420.63999864383914 Eh
Kinetic Energy 2706.91967878005653 Eh
Virial Ratio 2.00251231727969

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.283627554 -0.149528926 0.134098628
y 0.038237601 0.026453551 0.064691152
z -0.162581128 0.142249389 -0.020331739
μ [Debye] 0.381953396

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2713.72031986 Eh
Dispersion correction -0.03287066 Eh
Final Single Point Energy -2713.75319053 Eh
CPCM Dielectric -0.03487518 Eh
Nuclear Repulsion 1771.03178326 Eh
<S^2> 2.003 (expected value: 2)

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