GENERAL INFO

Title: propachlor_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/366278
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 1.776348
O2 C8 1.216022
N3 C8 1.354159
N3 C4 1.474125
N3 C5 1.424113
C4 H15 1.088279
C4 C6 1.521529
C4 C7 1.521400
C5 C10 1.390749
C5 C9 1.390853
C6 H16 1.091012
C6 H18 1.090746
C6 H17 1.091194
C7 H20 1.090967
C7 H19 1.090708
C7 H21 1.091193
C8 C11 1.524130
C9 C12 1.387351
C9 H22 1.082686
C10 C13 1.387420
C10 H23 1.082672
C11 H25 1.089362
C11 H24 1.089454
C12 C14 1.388094
C12 H26 1.082366
C13 C14 1.388122
C13 H27 1.082324
C14 H28 1.082367

Solvation input

CPCM Dielectric -0.02369948Eh

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 -1017.87067025 Eh
Nuclear Repulsion 1000.32868516 Eh
Electronic Energy -2018.19935541 Eh
One Electron Energy -3377.48017292 Eh
Two Electron Energy 1359.28081751 Eh
Potential Energy -2032.52408686 Eh
Kinetic Energy 1014.65341661 Eh
Virial Ratio 2.00317079
Dispersion correction -0.013218143 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.39031 6.72087 -2.66943
y -20.40069 19.08618 -1.31451
z -3.64559 3.42753 -0.21806
μ [Debye] 7.58350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1017.87067025 Eh
Final Single Point Energy -1017.88388839
CPCM Dielectric -0.02369948 Eh
Nuclear Repulsion 1000.32868516 Eh
Dispersion correction -0.013218143 Eh

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