GENERAL INFO

Title: chlozolinate_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397517
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 1.726063
Cl2 C19 1.726118
O3 C9 1.418981
O3 C13 1.330620
O4 C12 1.308376
O4 C17 1.445115
O5 C10 1.197555
O6 C12 1.200073
O7 C13 1.191825
N8 C10 1.371173
N8 C14 1.414105
N8 C13 1.388209
C9 C10 1.524358
C9 C11 1.515517
C9 C12 1.533532
C11 H23 1.089689
C11 H22 1.089320
C11 H24 1.087447
C14 C15 1.385535
C14 C16 1.386131
C15 H25 1.081262
C15 C19 1.384609
C16 H26 1.081399
C16 C18 1.384051
C17 H28 1.090480
C17 C21 1.508871
C17 H27 1.087703
C18 C20 1.385780
C19 C20 1.385143
C20 H29 1.081272
C21 H31 1.089851
C21 H32 1.090676
C21 H30 1.088796

Solvation input

CPCM Dielectric -0.03173072Eh

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 -1853.47397249 Eh
Nuclear Repulsion 1945.29070941 Eh
Electronic Energy -3798.76468190 Eh
One Electron Energy -6410.98237284 Eh
Two Electron Energy 2612.21769093 Eh
Potential Energy -3701.91844562 Eh
Kinetic Energy 1848.44447313 Eh
Virial Ratio 2.00272094
Dispersion correction -0.016174323 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -39.68377 38.04342 -1.64035
y 1.06585 0.20814 1.27399
z -7.28408 6.24441 -1.03967
μ [Debye] 5.90370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1853.47397249 Eh
Final Single Point Energy -1853.49014682
CPCM Dielectric -0.03173072 Eh
Nuclear Repulsion 1945.29070941 Eh
Dispersion correction -0.016174323 Eh

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