GENERAL INFO

Title: Co_2TFA_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451407
Program: Orca 6.0.1 - RELEASE
Author: Ieritano, Christian
Formula: C4CoF6O4
Calculation type: Single point
Method: DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 4
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 Co15 2.049034
O1 C6 1.268121
O2 Co15 2.049324
O2 C3 1.267982
C3 C8 1.544325
C3 O5 1.265947
O4 Co15 2.055203
O4 C6 1.265801
O5 Co15 2.054746
C6 C7 1.544246
C7 F11 1.343664
C7 F9 1.351136
C7 F10 1.352370
C8 F12 1.353555
C8 F14 1.344026
C8 F13 1.349617

Solvation input

CPCM Dielectric -0.01314026938148Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
F 1.7640
Co 2.4000

Total SCF energy

Value Units
Total Energy -2435.24912219966700 Eh
Nuclear Repulsion 1402.41656160220714 Eh
Electronic Energy -3837.65253800544906 Eh
One Electron Energy -6163.76316478792069 Eh
Two Electron Energy 2326.11062678247163 Eh
Potential Energy -4864.51774737871074 Eh
Kinetic Energy 2429.26862517904374 Eh
Virial Ratio 2.00246185084623

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.023200338 0.008497434 0.031697772
y -0.007360432 0.001357663 -0.006002768
z -0.011510606 -0.000983644 -0.012494250
μ [Debye] 0.087936229

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2435.2491222 Eh
Dispersion correction -0.02150961 Eh
Final Single Point Energy -2435.27063181 Eh
CPCM Dielectric -0.01314027 Eh
Nuclear Repulsion 1402.4165616 Eh
<S^2> 3.755 (expected value: 3.75)

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