GENERAL INFO

Title: Co_2TFA_1H2O_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451379
Program: Orca 6.0.1 - RELEASE
Author: Ieritano, Christian
Formula: C4H2CoF6O5
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 Co18 2.077757
O1 C6 1.266787
O2 C3 1.263477
O2 Co18 2.107503
C3 C8 1.545720
C3 O5 1.265144
O4 C6 1.261750
O4 Co18 2.113000
O5 Co18 2.082418
C6 C7 1.545657
C7 F11 1.345979
C7 F9 1.353087
C7 F10 1.355545
C8 F13 1.349412
C8 F14 1.347401
C8 F12 1.357811
O15 H16 0.972238
O15 H17 0.972146
O15 Co18 2.021277

Solvation input

CPCM Dielectric -0.03004840790588Eh

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
Co 2.4000

Total SCF energy

Value Units
Total Energy -2511.72160787589610 Eh
Nuclear Repulsion 1609.25075075549103 Eh
Electronic Energy -4120.94230412942125 Eh
One Electron Energy -6683.94999893013028 Eh
Two Electron Energy 2563.00769480070858 Eh
Potential Energy -5017.15799031851930 Eh
Kinetic Energy 2505.43638244262365 Eh
Virial Ratio 2.00250863501357

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -3.202320612 2.242402482 -0.959918130
y 2.983396075 -1.807756311 1.175639763
z 4.656271519 -2.841856072 1.814415448
μ [Debye] 6.012668749

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2511.72160788 Eh
Dispersion correction -0.02658829 Eh
Final Single Point Energy -2511.74819616 Eh
CPCM Dielectric -0.03004841 Eh
Nuclear Repulsion 1609.25075076 Eh
<S^2> 3.755 (expected value: 3.75)

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