GENERAL INFO

Title: chlorpropham_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370100
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 1.734656
O2 C9 1.329042
O2 C5 1.447826
O3 C9 1.214053
N4 C8 1.393616
N4 H21 1.011075
N4 C9 1.358112
C5 H15 1.091695
C5 C6 1.514611
C5 C7 1.512380
C6 H16 1.091115
C6 H17 1.090200
C6 H18 1.089841
C7 H26 1.090170
C7 H20 1.090903
C7 H19 1.089823
C8 C10 1.394623
C8 C11 1.397418
C10 H22 1.076893
C10 C12 1.386177
C11 C13 1.382021
C11 H23 1.083239
C12 C14 1.382862
C13 C14 1.388123
C13 H24 1.081759
C14 H25 1.080737

Solvation input

CPCM Dielectric -0.02399087Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1053.80909630 Eh
Nuclear Repulsion 947.82717419 Eh
Electronic Energy -2001.63627048 Eh
One Electron Energy -3324.06917973 Eh
Two Electron Energy 1322.43290925 Eh
Potential Energy -2104.37162213 Eh
Kinetic Energy 1050.56252583 Eh
Virial Ratio 2.00309032
Dispersion correction -0.009320540 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.24720 -26.76422 1.48298
y 5.32087 -3.30756 2.01331
z -1.91526 1.66269 -0.25258
μ [Debye] 6.38818

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1053.8090963 Eh
Final Single Point Energy -1053.81841684
CPCM Dielectric -0.02399087 Eh
Nuclear Repulsion 947.82717419 Eh
Dispersion correction -0.009320540 Eh

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