GENERAL INFO

Title: Ni_2TFA_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451496
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C4F6NiO4
Calculation type: Geometry optimization
Method: DFT ( TPSS )

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 Ni15 2.038731
O1 C6 1.266958
O2 Ni15 2.039154
O2 C3 1.266802
C3 C8 1.544496
C3 O5 1.265306
O4 Ni15 2.043826
O4 C6 1.265141
O5 Ni15 2.043320
C6 C7 1.544412
C7 F11 1.344111
C7 F9 1.351499
C7 F10 1.352795
C8 F12 1.353941
C8 F14 1.344435
C8 F13 1.350048

Solvation input

CPCM Dielectric -0.01892768263633Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
F 1.7640
Ni 1.9560

Total SCF energy

Value Units
Total Energy -2561.42397140344747 Eh
Nuclear Repulsion 1425.06790171478042 Eh
Electronic Energy -3986.47294543559155 Eh
One Electron Energy -6388.48512464258783 Eh
Two Electron Energy 2402.01217920699628 Eh
Potential Energy -5116.62468176516177 Eh
Kinetic Energy 2555.20071036171430 Eh
Virial Ratio 2.00243552728226

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.054706879 -0.023187787 0.031519093
y -0.016731771 0.010602517 -0.006129254
z -0.026634323 0.013856708 -0.012777615
μ [Debye] 0.087840670

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2561.4239714 Eh
Dispersion correction -0.0160657 Eh
Final Single Point Energy -2561.44003742 Eh
CPCM Dielectric -0.01892768 Eh
Nuclear Repulsion 1425.06790171 Eh
Zero point vibrational energy 0.05368788 Eh
<S^2> 2.002 (expected value: 2)
Total enthalpy -2561.37107765 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.0214281 Eh
Rotational entropy 0.01568771 Eh
Translational entropy 0.02035318 Eh
Final entropy 0.05850628 Eh
Final Gibbs free energy -2561.42958393 Eh

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