GENERAL INFO

Title: Ni_2TFA_2H2O_Iso2_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451477
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 Ni18 2.111369
O1 C6 1.262621
O2 Ni18 2.108256
O2 C3 1.262719
C3 C8 1.547274
C3 O5 1.261183
O4 Ni18 2.108800
O4 C6 1.261314
O5 Ni18 2.110799
C6 C7 1.547343
C7 F11 1.348152
C7 F9 1.358467
C7 F10 1.353281
C8 F12 1.355418
C8 F14 1.347731
C8 F13 1.356798
O15 Ni18 2.072121
O15 H17 0.972456
O15 H16 0.972633
Ni18 O19 2.073260
O19 H20 0.972480
O19 H21 0.972542

Solvation input

CPCM Dielectric -0.03696861627358Eh

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 -2713.72515654937160 Eh
Nuclear Repulsion 1867.57735805485549 Eh
Electronic Energy -4581.26554815865984 Eh
One Electron Energy -7485.95386505759689 Eh
Two Electron Energy 2904.68831689893705 Eh
Potential Energy -5420.63137950760211 Eh
Kinetic Energy 2706.90622295823005 Eh
Virial Ratio 2.00251908748567

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.100991419 0.105261517 0.206252935
y 0.161760941 -0.038578604 0.123182338
z 0.262360054 -0.073697977 0.188662077
μ [Debye] 0.776424812

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2713.72515655 Eh
Dispersion correction -0.03298378 Eh
Final Single Point Energy -2713.75814033 Eh
CPCM Dielectric -0.03696862 Eh
Nuclear Repulsion 1867.57735805 Eh
<S^2> 2.003 (expected value: 2)

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