GENERAL INFO

Title: chlozolinate_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270812
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 1.725341
Cl2 C19 1.725888
O3 C9 1.420310
O3 C13 1.330899
O4 C17 1.447429
O4 C12 1.306928
O5 C10 1.199184
O6 C12 1.202340
O7 C13 1.193907
N8 C14 1.414945
N8 C13 1.387065
N8 C10 1.370914
C9 C12 1.533388
C9 C10 1.523952
C9 C11 1.514652
C11 H24 1.089372
C11 H23 1.088866
C11 H22 1.087380
C14 C15 1.386231
C14 C16 1.385578
C15 C19 1.384453
C15 H25 1.081323
C16 C18 1.384373
C16 H26 1.081198
C17 C21 1.508875
C17 H27 1.089756
C17 H28 1.087415
C18 C20 1.385297
C19 C20 1.385551
C20 H29 1.081252
C21 H31 1.090228
C21 H32 1.089659
C21 H30 1.089399

Solvation input

CPCM Dielectric -0.03822610Eh

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 -1853.46760661 Eh
Nuclear Repulsion 1956.84379973 Eh
Electronic Energy -3810.31140634 Eh
One Electron Energy -6434.05713960 Eh
Two Electron Energy 2623.74573326 Eh
Potential Energy -3701.89504098 Eh
Kinetic Energy 1848.42743437 Eh
Virial Ratio 2.00272674
Dispersion correction -0.016400509 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.77081 33.17266 -1.59815
y -1.91080 2.76795 0.85715
z -9.72222 8.16247 -1.55975
μ [Debye] 6.07995

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1853.46760661 Eh
CPCM Dielectric -0.0382261 Eh
Nuclear Repulsion 1956.84379973 Eh
Dispersion correction -0.016400509 Eh

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