GENERAL INFO

Title: aminocyclopyrachlor_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377953
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 1.722753
O2 H22 0.971250
O2 C14 1.316146
O3 C14 1.203710
N4 C10 1.328125
N4 C11 1.328544
N5 C10 1.325384
N5 C12 1.333658
N6 C12 1.330900
N6 H21 1.005809
N6 H20 1.004837
C7 C8 1.507606
C7 H15 1.081668
C7 C10 1.472712
C7 C9 1.507641
C8 H17 1.081816
C8 C9 1.483303
C8 H16 1.081834
C9 H18 1.081805
C9 H19 1.081885
C11 C14 1.499824
C11 C13 1.370748
C12 C13 1.412548

Solvation input

CPCM Dielectric -0.03313801Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
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 -1084.67032319 Eh
Nuclear Repulsion 987.60809260 Eh
Electronic Energy -2072.27841579 Eh
One Electron Energy -3447.13163559 Eh
Two Electron Energy 1374.85321980 Eh
Potential Energy -2166.14133666 Eh
Kinetic Energy 1081.47101347 Eh
Virial Ratio 2.00295829
Dispersion correction -0.007948168 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.53732 -18.44033 -0.90300
y -2.18775 0.62051 -1.56724
z -0.56064 -0.27277 -0.83341
μ [Debye] 5.06210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1084.67032319 Eh
Final Single Point Energy -1084.67827136
CPCM Dielectric -0.03313801 Eh
Nuclear Repulsion 987.6080926 Eh
Dispersion correction -0.007948168 Eh

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