GENERAL INFO

Title: chlozolinate_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397512
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO5
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C18 1.725648
Cl2 C19 1.725729
O3 C9 1.420421
O3 C13 1.329929
O4 C12 1.306855
O4 C17 1.445228
O5 C10 1.197669
O6 C12 1.200781
O7 C13 1.191655
N8 C10 1.370772
N8 C13 1.388181
N8 C14 1.414146
C9 C10 1.525484
C9 C11 1.514602
C9 C12 1.533726
C11 H22 1.087558
C11 H24 1.089928
C11 H23 1.089197
C14 C16 1.385447
C14 C15 1.386142
C15 H25 1.081330
C15 C19 1.384059
C16 C18 1.384549
C16 H26 1.081447
C17 H27 1.090793
C17 C21 1.505527
C17 H28 1.090160
C18 C20 1.384981
C19 C20 1.385332
C20 H29 1.081284
C21 H30 1.089511
C21 H31 1.089778
C21 H32 1.089532

Solvation input

CPCM Dielectric -0.03152547Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1853.47467418 Eh
Nuclear Repulsion 1939.24834594 Eh
Electronic Energy -3792.72302012 Eh
One Electron Energy -6398.88375980 Eh
Two Electron Energy 2606.16073968 Eh
Potential Energy -3701.92498329 Eh
Kinetic Energy 1848.45030910 Eh
Virial Ratio 2.00271815
Dispersion correction -0.015904576 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -39.59405 37.88395 -1.71010
y 0.63835 0.20176 0.84011
z -10.64827 9.19066 -1.45762
μ [Debye] 6.09760

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1853.47467418 Eh
Final Single Point Energy -1853.49057876
CPCM Dielectric -0.03152547 Eh
Nuclear Repulsion 1939.24834594 Eh
Dispersion correction -0.015904576 Eh

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