GENERAL INFO

Title: chlozolinate_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270809
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO5
Calculation type: Single point
Method:

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 1.725889
Cl2 C19 1.725681
O3 C9 1.418921
O3 C13 1.331441
O4 C17 1.447532
O4 C12 1.307573
O5 C10 1.198742
O6 C12 1.202051
O7 C13 1.194070
N8 C14 1.415180
N8 C13 1.387327
N8 C10 1.372013
C9 C12 1.532397
C9 C10 1.523035
C9 C11 1.516442
C11 H24 1.089162
C11 H23 1.089034
C11 H22 1.086861
C14 C16 1.386450
C14 C15 1.386058
C15 C19 1.384600
C15 H25 1.080806
C16 C18 1.384063
C16 H26 1.080967
C17 C21 1.504289
C17 H27 1.090801
C17 H28 1.090562
C18 C20 1.385227
C19 C20 1.384891
C20 H29 1.081022
C21 H31 1.089720
C21 H32 1.089529
C21 H30 1.089524

Solvation input

CPCM Dielectric -0.03918012Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1853.46866476 Eh
Nuclear Repulsion 1942.81721222 Eh
Electronic Energy -3796.28587698 Eh
One Electron Energy -6405.92442141 Eh
Two Electron Energy 2609.63854443 Eh
Potential Energy -3701.89439568 Eh
Kinetic Energy 1848.42573093 Eh
Virial Ratio 2.00272823
Dispersion correction -0.015904017 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -37.79177 36.24633 -1.54544
y 4.08917 -2.76926 1.31991
z -10.35209 9.04622 -1.30587
μ [Debye] 6.14034

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1853.46866476 Eh
CPCM Dielectric -0.03918012 Eh
Nuclear Repulsion 1942.81721222 Eh
Dispersion correction -0.015904017 Eh

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