GENERAL INFO

Title: Co_2TFA_1ACN_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451363
Program: Orca 6.0.1 - RELEASE
Author: Ieritano, Christian
Formula: C6H3CoF6NO4
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 C6 1.269220
O1 Co15 2.055711
O2 C3 1.259043
O2 Co15 2.147064
C3 C8 1.545648
C3 O5 1.269513
O4 C6 1.259362
O4 Co15 2.145887
O5 Co15 2.054982
C6 C7 1.545717
C7 F11 1.348452
C7 F9 1.348352
C7 F10 1.357946
C8 F13 1.347803
C8 F14 1.348827
C8 F12 1.358100
Co15 N21 1.972855
C16 H18 1.093746
C16 H19 1.093601
C16 C20 1.446063
C16 H17 1.093414
C20 N21 1.155537

Solvation input

CPCM Dielectric -0.02641128720439Eh

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
H 1.3200
N 1.8600

Total SCF energy

Value Units
Total Energy -2568.02388586569487 Eh
Nuclear Repulsion 1807.64615924772306 Eh
Electronic Energy -4375.64362666433135 Eh
One Electron Energy -7154.28289049979412 Eh
Two Electron Energy 2778.63926383546277 Eh
Potential Energy -5129.44776136716609 Eh
Kinetic Energy 2561.42387550147077 Eh
Virial Ratio 2.00257669588675

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -17.344168038 13.410100839 -3.934067198
y 3.016192314 -2.500715154 0.515477160
z 6.019690633 -4.901961596 1.117729036
μ [Debye] 10.477610655

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2568.02388587 Eh
Dispersion correction -0.03196108 Eh
Final Single Point Energy -2568.05584695 Eh
CPCM Dielectric -0.02641129 Eh
Nuclear Repulsion 1807.64615925 Eh
<S^2> 3.756 (expected value: 3.75)

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