GENERAL INFO

Title: Ni_2TFA_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451495
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C4F6NiO4
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 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 -0.02209722381384Eh

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 -2560.79339280278236 Eh
Nuclear Repulsion 1425.06749222984445 Eh
Electronic Energy -3985.83878121054295 Eh
One Electron Energy -6387.95887339938417 Eh
Two Electron Energy 2402.12009218884123 Eh
Potential Energy -5115.38216359059697 Eh
Kinetic Energy 2554.58877078781416 Eh
Virial Ratio 2.00242881440877

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.054706753 -0.020044207 0.034662546
y -0.016732570 0.009675896 -0.007056674
z -0.026634014 0.012645478 -0.013988536
μ [Debye] 0.096687533

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2560.7933928 Eh
Dispersion correction -0.0222517 Eh
Final Single Point Energy -2560.8156445 Eh
CPCM Dielectric -0.02209722 Eh
Nuclear Repulsion 1425.06749223 Eh
<S^2> 2.003 (expected value: 2)

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