GENERAL INFO

Title: Ni_2TFA_1H2O_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451467
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C4H2F6NiO5
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 2.070921
O1 C6 1.264580
O2 C3 1.264173
O2 Ni18 2.072254
C3 C8 1.545240
C3 O5 1.264348
O4 C6 1.263542
O4 Ni18 2.069805
O5 Ni18 2.069351
C6 C7 1.545671
C7 F11 1.346031
C7 F9 1.354228
C7 F10 1.354150
C8 F13 1.349388
C8 F12 1.357533
C8 F14 1.347148
O15 Ni18 2.019418
O15 H16 0.973671
O15 H17 0.973658

Solvation input

CPCM Dielectric -0.03103786812468Eh

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 -2637.26466971671380 Eh
Nuclear Repulsion 1640.27291324667976 Eh
Electronic Energy -4277.50654476293494 Eh
One Electron Energy -6924.98732637260764 Eh
Two Electron Energy 2647.48078160967316 Eh
Potential Energy -5268.02541118644058 Eh
Kinetic Energy 2630.76074146972678 Eh
Virial Ratio 2.00247226140502

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -3.531702161 2.646186741 -0.885515420
y 3.323344962 -1.910998456 1.412346506
z 3.996383470 -3.047519945 0.948863525
μ [Debye] 4.875485417

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.26466972 Eh
Dispersion correction -0.02675617 Eh
Final Single Point Energy -2637.29142589 Eh
CPCM Dielectric -0.03103787 Eh
Nuclear Repulsion 1640.27291325 Eh
<S^2> 2.003 (expected value: 2)

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