GENERAL INFO

Title: aminocyclopyrachlor_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377954
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 1.720077
O2 H22 0.970135
O2 C14 1.320190
O3 C14 1.204390
N4 C10 1.324371
N4 C11 1.334906
N5 C10 1.325497
N5 C12 1.327833
N6 H21 1.005670
N6 C12 1.331236
N6 H20 1.004321
C7 H15 1.081803
C7 C10 1.472858
C7 C9 1.507081
C7 C8 1.507281
C8 H17 1.081911
C8 C9 1.483722
C8 H16 1.081904
C9 H19 1.081838
C9 H18 1.081877
C11 C13 1.374091
C11 C14 1.499109
C12 C13 1.419777

Solvation input

CPCM Dielectric -0.03159426Eh

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 -1084.66940370 Eh
Nuclear Repulsion 984.56327903 Eh
Electronic Energy -2069.23268273 Eh
One Electron Energy -3441.20546076 Eh
Two Electron Energy 1371.97277803 Eh
Potential Energy -2166.14038333 Eh
Kinetic Energy 1081.47097964 Eh
Virial Ratio 2.00295748
Dispersion correction -0.007648119 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.55173 -19.08311 0.46862
y -4.43405 3.15921 -1.27484
z -0.07646 -0.30869 -0.38514
μ [Debye] 3.58849

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1084.6694037 Eh
Final Single Point Energy -1084.67705182
CPCM Dielectric -0.03159426 Eh
Nuclear Repulsion 984.56327903 Eh
Dispersion correction -0.007648119 Eh

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