GENERAL INFO

Title: chlorpropham_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370106
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 1.733951
O2 C9 1.329441
O2 C5 1.445578
O3 C9 1.210727
N4 C9 1.360203
N4 C8 1.393315
N4 H21 1.010889
C5 H15 1.092169
C5 C6 1.514832
C5 C7 1.512958
C6 H17 1.090732
C6 H18 1.090144
C6 H16 1.091485
C7 H26 1.090253
C7 H20 1.090629
C7 H19 1.091276
C8 C11 1.396130
C8 C10 1.398057
C10 H22 1.083468
C10 C12 1.382105
C11 C13 1.386328
C11 H23 1.077031
C12 C14 1.385165
C13 H24 1.082246
C13 C14 1.385453
C14 H25 1.081005

Solvation input

CPCM Dielectric -0.01888593Eh

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 -1053.81553591 Eh
Nuclear Repulsion 940.56208767 Eh
Electronic Energy -1994.37762358 Eh
One Electron Energy -3309.22179539 Eh
Two Electron Energy 1314.84417181 Eh
Potential Energy -2104.37427614 Eh
Kinetic Energy 1050.55874023 Eh
Virial Ratio 2.00310006
Dispersion correction -0.009281774 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.49948 -29.39713 1.10235
y 2.10621 -2.93492 -0.82871
z 0.88724 -0.82129 0.06594
μ [Debye] 3.50942

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1053.81553591 Eh
Final Single Point Energy -1053.82481768
CPCM Dielectric -0.01888593 Eh
Nuclear Repulsion 940.56208767 Eh
Dispersion correction -0.009281774 Eh

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