GENERAL INFO

Title: propachlor_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/366277
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 1.795667
O2 C8 1.221126
N3 C8 1.350496
N3 C4 1.473779
N3 C5 1.426350
C4 H15 1.087182
C4 C6 1.521033
C4 C7 1.522010
C5 C10 1.389450
C5 C9 1.389115
C6 H18 1.090723
C6 H17 1.089845
C6 H16 1.090648
C7 H20 1.090725
C7 H19 1.090392
C7 H21 1.090220
C8 C11 1.516385
C9 C12 1.387689
C9 H22 1.082410
C10 C13 1.387418
C10 H23 1.082665
C11 H25 1.088308
C11 H24 1.086560
C12 C14 1.387788
C12 H26 1.082281
C13 C14 1.388150
C13 H27 1.082304
C14 H28 1.082343

Solvation input

CPCM Dielectric -0.02483503Eh

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 -1017.86770214 Eh
Nuclear Repulsion 1012.04978654 Eh
Electronic Energy -2029.91748868 Eh
One Electron Energy -3401.33955536 Eh
Two Electron Energy 1371.42206668 Eh
Potential Energy -2032.52677093 Eh
Kinetic Energy 1014.65906879 Eh
Virial Ratio 2.00316228
Dispersion correction -0.013665770 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.80048 7.13470 0.33422
y -14.74024 12.73261 -2.00763
z -1.53708 1.07159 -0.46549
μ [Debye] 5.30679

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1017.86770214 Eh
Final Single Point Energy -1017.88136791
CPCM Dielectric -0.02483503 Eh
Nuclear Repulsion 1012.04978654 Eh
Dispersion correction -0.013665770 Eh

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