GENERAL INFO

Title: chloridazon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402924
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H8ClN3O
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 C10 1.720090
O2 C7 1.220906
N3 C6 1.425879
N3 C7 1.396217
N3 N4 1.325800
N4 C12 1.282739
N5 C11 1.335211
N5 H23 1.005341
N5 H22 1.005656
C6 C8 1.387551
C6 C9 1.387753
C7 C10 1.429726
C8 C13 1.386934
C8 H16 1.082242
C9 C14 1.386931
C9 H17 1.081147
C10 C11 1.371914
C11 C12 1.435991
C12 H18 1.082668
C13 C15 1.387596
C13 H19 1.081968
C14 C15 1.388507
C14 H20 1.081975
C15 H21 1.082094

Solvation input

CPCM Dielectric -0.03231821Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
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 -1085.62352724 Eh
Nuclear Repulsion 1040.11647040 Eh
Electronic Energy -2125.73999764 Eh
One Electron Energy -3550.45696424 Eh
Two Electron Energy 1424.71696660 Eh
Potential Energy -2168.01203075 Eh
Kinetic Energy 1082.38850351 Eh
Virial Ratio 2.00298878
Dispersion correction -0.008847416 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.06776 -13.38786 -1.32010
y -7.16364 4.45762 -2.70602
z -2.22202 1.61756 -0.60446
μ [Debye] 7.80566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1085.62352724 Eh
Final Single Point Energy -1085.63237466
CPCM Dielectric -0.03231821 Eh
Nuclear Repulsion 1040.1164704 Eh
Dispersion correction -0.008847416 Eh

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