GENERAL INFO

Title: chlorotoluron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402916
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 1.735746
O2 C11 1.228917
N3 H17 1.007515
N3 C11 1.372785
N3 C5 1.392584
N4 C14 1.450329
N4 C11 1.354774
N4 C13 1.447876
C5 C7 1.397499
C5 C8 1.394951
C6 C9 1.392427
C6 C12 1.496278
C6 C10 1.390223
C7 H15 1.083051
C7 C9 1.381037
C8 H16 1.075876
C8 C10 1.386992
C10 H18 1.083099
C12 H19 1.091093
C12 H20 1.088606
C12 H21 1.091099
C13 H22 1.084248
C13 H23 1.090963
C13 H24 1.090988
C14 H27 1.086117
C14 H25 1.092117
C14 H26 1.091995

Solvation input

CPCM Dielectric -0.02964536Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
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 -1033.92281102 Eh
Nuclear Repulsion 959.68297601 Eh
Electronic Energy -1993.60578703 Eh
One Electron Energy -3319.23829826 Eh
Two Electron Energy 1325.63251123 Eh
Potential Energy -2064.62791143 Eh
Kinetic Energy 1030.70510040 Eh
Virial Ratio 2.00312185
Dispersion correction -0.009871952 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.11025 16.01813 -1.09212
y -2.85377 4.77756 1.92378
z -0.01244 0.01248 0.00004
μ [Debye] 5.62287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1033.92281102 Eh
Final Single Point Energy -1033.93268298
CPCM Dielectric -0.02964536 Eh
Nuclear Repulsion 959.68297601 Eh
Dispersion correction -0.009871952 Eh

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