GENERAL INFO

Title: Ni_2TFA_2H2O_Iso1_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451475
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 1.272856
O1 Ni21 1.983178
O2 Ni21 2.114135
O2 C3 1.261227
C3 O5 1.264715
C3 C8 1.546337
O4 C6 1.242377
O5 Ni21 2.062753
C6 C7 1.559418
C7 F10 1.358726
C7 F11 1.348649
C7 F9 1.357493
C8 F12 1.355680
C8 F14 1.346777
C8 F13 1.353921
O15 Ni21 2.028535
O15 H17 0.972066
O15 H16 0.972618
O18 Ni21 2.016162
O18 H19 0.971744
O18 H20 1.007962

Solvation input

CPCM Dielectric -0.03671687254458Eh

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 -2713.72615398561493 Eh
Nuclear Repulsion 1832.02155630179800 Eh
Electronic Energy -4545.71099116444748 Eh
One Electron Energy -7414.22625956766205 Eh
Two Electron Energy 2868.51526840321412 Eh
Potential Energy -5420.64895867004998 Eh
Kinetic Energy 2706.92280468443460 Eh
Virial Ratio 2.00251331485678

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 5.597732056 -3.242591140 2.355140917
y 1.227763869 -1.026404983 0.201358886
z 2.234982814 -3.084463428 -0.849480614
μ [Debye] 6.384342602

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2713.72615399 Eh
Dispersion correction -0.03279282 Eh
Final Single Point Energy -2713.7589468 Eh
CPCM Dielectric -0.03671687 Eh
Nuclear Repulsion 1832.0215563 Eh
<S^2> 2.003 (expected value: 2)

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