GENERAL INFO

Title: Ni_2TFA_1H2O_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451468
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C4H2F6NiO5
Calculation type: Geometry optimization Minimum
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 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 -0.02942462754472Eh

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 -2637.93389021119947 Eh
Nuclear Repulsion 1639.81290794536744 Eh
Electronic Energy -4277.71737352902255 Eh
One Electron Energy -6924.53594704489660 Eh
Two Electron Energy 2646.81857351587405 Eh
Potential Energy -5269.34737198422226 Eh
Kinetic Energy 2631.41348177302325 Eh
Virial Ratio 2.00247791100993

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -3.531702643 2.623704529 -0.907998113
y 3.323345528 -1.912994439 1.410351089
z 3.996384837 -3.021462635 0.974922202
μ [Debye] 4.931365921

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.93389021 Eh
Dispersion correction -0.01959171 Eh
Final Single Point Energy -2637.95385459 Eh
CPCM Dielectric -0.02942463 Eh
Nuclear Repulsion 1639.81290795 Eh
Zero point vibrational energy 0.07850373 Eh
<S^2> 2.002 (expected value: 2)
Total enthalpy -2637.85639749 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.0285651 Eh
Rotational entropy 0.01587003 Eh
Translational entropy 0.02044007 Eh
Final entropy 0.06591248 Eh
Final Gibbs free energy -2637.92230997 Eh

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