GENERAL INFO

Title: chlorpropham_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370101
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 1.733598
O2 C9 1.330004
O2 C5 1.447505
O3 C9 1.213406
N4 C9 1.358224
N4 C8 1.394432
N4 H21 1.011184
C5 H15 1.091715
C5 C6 1.514464
C5 C7 1.512506
C6 H17 1.090285
C6 H18 1.089844
C6 H16 1.091075
C7 H26 1.089817
C7 H20 1.090172
C7 H19 1.090893
C8 C11 1.395722
C8 C10 1.397785
C10 H22 1.083308
C10 C12 1.381976
C11 C13 1.386590
C11 H23 1.076675
C12 C14 1.385256
C13 H24 1.081874
C13 C14 1.385427
C14 H25 1.080761

Solvation input

CPCM Dielectric -0.02283153Eh

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 -1053.80871170 Eh
Nuclear Repulsion 940.42861249 Eh
Electronic Energy -1994.23732418 Eh
One Electron Energy -3309.00920398 Eh
Two Electron Energy 1314.77187980 Eh
Potential Energy -2104.36597944 Eh
Kinetic Energy 1050.55726774 Eh
Virial Ratio 2.00309497
Dispersion correction -0.009280561 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.50072 -29.41530 1.08542
y 2.10591 -3.01336 -0.90745
z 0.89053 -0.81786 0.07267
μ [Debye] 3.60084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1053.8087117 Eh
Final Single Point Energy -1053.81799226
CPCM Dielectric -0.02283153 Eh
Nuclear Repulsion 940.42861249 Eh
Dispersion correction -0.009280561 Eh

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