GENERAL INFO

Title: chlorotoluron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402918
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H13ClN2O
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 C9 1.736712
O2 C11 1.225644
N3 H17 1.007096
N3 C11 1.374055
N3 C5 1.392401
N4 C14 1.448354
N4 C11 1.356395
N4 C13 1.446474
C5 C7 1.397784
C5 C8 1.395383
C6 C9 1.392141
C6 C12 1.496279
C6 C10 1.390558
C7 H15 1.083315
C7 C9 1.381662
C8 H16 1.076088
C8 C10 1.386438
C10 H18 1.083364
C12 H19 1.091337
C12 H20 1.089173
C12 H21 1.091353
C13 H22 1.084675
C13 H23 1.091868
C13 H24 1.091896
C14 H25 1.093007
C14 H26 1.092881
C14 H27 1.086853

Solvation input

CPCM Dielectric -0.02394070Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
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 -1033.92980235 Eh
Nuclear Repulsion 959.60222732 Eh
Electronic Energy -1993.53202968 Eh
One Electron Energy -3319.01870788 Eh
Two Electron Energy 1325.48667820 Eh
Potential Energy -2064.63223745 Eh
Kinetic Energy 1030.70243510 Eh
Virial Ratio 2.00313123
Dispersion correction -0.009865301 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.16305 16.06240 -1.10066
y -2.90433 4.67124 1.76691
z -0.01163 0.01005 -0.00159
μ [Debye] 5.29124

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1033.92980235 Eh
Final Single Point Energy -1033.93966765
CPCM Dielectric -0.0239407 Eh
Nuclear Repulsion 959.60222732 Eh
Dispersion correction -0.009865301 Eh

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