GENERAL INFO

Title: chlozolinate_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270800
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 1.724968
Cl2 C19 1.725446
O3 C9 1.423177
O3 C13 1.330871
O4 C17 1.447808
O4 C12 1.304904
O5 C10 1.199492
O6 C12 1.203664
O7 C13 1.193781
N8 C14 1.414897
N8 C13 1.386262
N8 C10 1.369432
C9 C12 1.535937
C9 C10 1.524578
C9 C11 1.511705
C11 H24 1.089302
C11 H23 1.088633
C11 H22 1.087306
C14 C15 1.385759
C14 C16 1.385344
C15 C19 1.383994
C15 H25 1.081241
C16 C18 1.384259
C16 H26 1.081340
C17 C21 1.506665
C17 H27 1.091672
C17 H28 1.091236
C18 C20 1.385230
C19 C20 1.385597
C20 H29 1.081214
C21 H32 1.090741
C21 H30 1.090677
C21 H31 1.089557

Solvation input

CPCM Dielectric -0.03755081Eh

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 -1853.46753006 Eh
Nuclear Repulsion 1940.20273171 Eh
Electronic Energy -3793.67026177 Eh
One Electron Energy -6400.86462008 Eh
Two Electron Energy 2607.19435830 Eh
Potential Energy -3701.89556767 Eh
Kinetic Energy 1848.42803761 Eh
Virial Ratio 2.00272637
Dispersion correction -0.015918851 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -40.60252 38.64096 -1.96157
y -0.76777 1.57801 0.81024
z -9.48340 8.10094 -1.38246
μ [Debye] 6.43804

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1853.46753006 Eh
CPCM Dielectric -0.03755081 Eh
Nuclear Repulsion 1940.20273171 Eh
Dispersion correction -0.015918851 Eh

Report data Creative Commons License
This HTML file Creative Commons License