GENERAL INFO

Title: propachlor_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/366275
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H14ClNO
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 C11 1.778731
O2 C8 1.216147
N3 C8 1.351853
N3 C4 1.479335
N3 C5 1.422751
C4 C6 1.522848
C4 C7 1.522427
C4 H15 1.090947
C5 C9 1.390015
C5 C10 1.391582
C6 H16 1.090900
C6 H17 1.090985
C6 H18 1.087736
C7 H19 1.091173
C7 H21 1.091110
C7 H20 1.089018
C8 C11 1.526079
C9 C12 1.388531
C9 H22 1.083142
C10 C13 1.386139
C10 H23 1.083133
C11 H24 1.089843
C11 H25 1.088063
C12 H26 1.082328
C12 C14 1.387199
C13 H27 1.082361
C13 C14 1.389318
C14 H28 1.082257

Solvation input

CPCM Dielectric -0.02364483Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -1017.86789228 Eh
Nuclear Repulsion 997.35736368 Eh
Electronic Energy -2015.22525596 Eh
One Electron Energy -3371.69542097 Eh
Two Electron Energy 1356.47016501 Eh
Potential Energy -2032.51635460 Eh
Kinetic Energy 1014.64846231 Eh
Virial Ratio 2.00317295
Dispersion correction -0.012994740 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.47992 3.74363 -2.73629
y -18.53713 17.40315 -1.13398
z -2.00248 1.93177 -0.07071
μ [Debye] 7.53085

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1017.86789228 Eh
Final Single Point Energy -1017.88088702
CPCM Dielectric -0.02364483 Eh
Nuclear Repulsion 997.35736368 Eh
Dispersion correction -0.012994740 Eh

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