GENERAL INFO

Title: clomazone_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369698
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H14ClNO2
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 1.734307
O2 N4 1.388997
O2 C6 1.430384
O3 C7 1.224950
N4 C10 1.444438
N4 C7 1.335744
C5 C8 1.530129
C5 C6 1.522969
C5 C9 1.518049
C5 C7 1.520288
C6 H17 1.095917
C6 H18 1.089047
C8 H20 1.090550
C8 H21 1.090603
C8 H19 1.090747
C9 H22 1.090776
C9 H23 1.089936
C9 H24 1.090697
C10 C11 1.504141
C10 H25 1.090330
C10 H26 1.091669
C11 C12 1.391515
C11 C13 1.390931
C12 C14 1.385995
C13 H27 1.082940
C13 C15 1.386015
C14 C16 1.386762
C14 H28 1.081599
C15 C16 1.386853
C15 H29 1.081590
C16 H30 1.081731

Solvation input

CPCM Dielectric -0.03159870Eh

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 -1131.15110806 Eh
Nuclear Repulsion 1268.22296239 Eh
Electronic Energy -2399.37407045 Eh
One Electron Energy -4067.87423436 Eh
Two Electron Energy 1668.50016390 Eh
Potential Energy -2258.72651039 Eh
Kinetic Energy 1127.57540233 Eh
Virial Ratio 2.00317115
Dispersion correction -0.015183150 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.51951 14.29016 -0.22936
y 3.99569 -4.95127 -0.95558
z 1.16710 -0.92202 0.24507
μ [Debye] 2.57437

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1131.15110806 Eh
Final Single Point Energy -1131.16629121
CPCM Dielectric -0.0315987 Eh
Nuclear Repulsion 1268.22296239 Eh
Dispersion correction -0.015183150 Eh

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