GENERAL INFO

Title: aminocyclopyrachlor_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377958
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H8ClN3O2
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 C13 1.720246
O2 H22 0.969820
O2 C14 1.318952
O3 C14 1.203025
N4 C10 1.322604
N4 C11 1.330526
N5 C10 1.325269
N5 C12 1.330402
N6 H21 1.005893
N6 C12 1.332142
N6 H20 1.004575
C7 C9 1.507544
C7 H15 1.082166
C7 C10 1.474643
C7 C8 1.507455
C8 C9 1.483311
C8 H17 1.082242
C8 H16 1.082126
C9 H18 1.082249
C9 H19 1.082145
C11 C13 1.377028
C11 C14 1.501305
C12 C13 1.419208

Solvation input

CPCM Dielectric -0.02559403Eh

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 -1084.67073665 Eh
Nuclear Repulsion 988.65476796 Eh
Electronic Energy -2073.32550461 Eh
One Electron Energy -3449.38515435 Eh
Two Electron Energy 1376.05964974 Eh
Potential Energy -2166.14669526 Eh
Kinetic Energy 1081.47595861 Eh
Virial Ratio 2.00295409
Dispersion correction -0.007745164 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.82381 -18.52513 0.29869
y -1.39799 0.37615 -1.02185
z 0.09880 0.20200 0.30081
μ [Debye] 2.81196

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1084.67073665 Eh
Final Single Point Energy -1084.67848182
CPCM Dielectric -0.02559403 Eh
Nuclear Repulsion 988.65476796 Eh
Dispersion correction -0.007745164 Eh

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