GENERAL INFO

Title: chlorpropham_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370102
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H12ClNO2
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 C12 1.733313
O2 C9 1.319384
O2 C5 1.449040
O3 C9 1.213131
N4 C9 1.363336
N4 H21 1.010785
N4 C8 1.394675
C5 C7 1.512653
C5 C6 1.514588
C5 H15 1.091976
C6 H17 1.090657
C6 H18 1.089763
C6 H16 1.091367
C7 H26 1.090130
C7 H20 1.090555
C7 H19 1.091430
C8 C10 1.399300
C8 C11 1.395962
C10 C12 1.380791
C10 H22 1.083397
C11 H23 1.076511
C11 C13 1.387392
C12 C14 1.385211
C13 C14 1.384811
C13 H24 1.082258
C14 H25 1.080952

Solvation input

CPCM Dielectric -0.01981895Eh

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 -1053.81231374 Eh
Nuclear Repulsion 954.89101041 Eh
Electronic Energy -2008.70332414 Eh
One Electron Energy -3337.56104112 Eh
Two Electron Energy 1328.85771698 Eh
Potential Energy -2104.37232348 Eh
Kinetic Energy 1050.56000975 Eh
Virial Ratio 2.00309578
Dispersion correction -0.009992482 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.47771 -27.82949 0.64822
y 8.53668 -7.34633 1.19035
z -2.97270 2.67442 -0.29828
μ [Debye] 3.52759

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1053.81231374 Eh
Final Single Point Energy -1053.82230622
CPCM Dielectric -0.01981895 Eh
Nuclear Repulsion 954.89101041 Eh
Dispersion correction -0.009992482 Eh

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