GENERAL INFO

Title: picloram_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377729
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H3Cl3N2O2
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 C9 1.723048
Cl2 C11 1.716902
Cl3 C12 1.721501
O4 C13 1.316515
O4 H16 0.970900
O5 C13 1.201122
N6 C12 1.308801
N6 C10 1.326669
N7 H14 1.005256
N7 C8 1.332988
N7 H15 1.005289
C8 C11 1.406578
C8 C9 1.411336
C9 C10 1.376775
C10 C13 1.500244
C11 C12 1.383774

Solvation input

CPCM Dielectric -0.02595505Eh

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 -1871.11620970 Eh
Nuclear Repulsion 1102.41064776 Eh
Electronic Energy -2973.52685746 Eh
One Electron Energy -4767.62667464 Eh
Two Electron Energy 1794.09981718 Eh
Potential Energy -3738.36480463 Eh
Kinetic Energy 1867.24859493 Eh
Virial Ratio 2.00207129
Dispersion correction -0.006768210 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.99734 6.68930 -0.30804
y -3.28927 0.64120 -2.64807
z -1.49826 0.49015 -1.00811
μ [Debye] 7.24455

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1871.1162097 Eh
Final Single Point Energy -1871.12297791
CPCM Dielectric -0.02595505 Eh
Nuclear Repulsion 1102.41064776 Eh
Dispersion correction -0.006768210 Eh

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