GENERAL INFO

Title: benazolin_ethyl_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377942
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H10ClNO3S
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 C11 1.730953
S2 C10 1.764234
S2 C9 1.739668
O3 C13 1.314202
O3 C16 1.438395
O4 C10 1.206140
O5 C13 1.204132
N6 C10 1.371880
N6 C7 1.389816
N6 C8 1.445602
C7 C11 1.393442
C7 C9 1.400383
C8 H19 1.087013
C8 H18 1.091174
C8 C13 1.511535
C9 C12 1.381541
C11 C14 1.388045
C12 C15 1.384429
C12 H20 1.081555
C14 C15 1.385335
C14 H21 1.081386
C15 H22 1.081091
C16 H24 1.093032
C16 C17 1.507607
C16 H23 1.091974
C17 H25 1.089330
C17 H26 1.090680
C17 H27 1.090944

Solvation input

CPCM Dielectric -0.02238524Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1564.15166121 Eh
Nuclear Repulsion 1508.40872287 Eh
Electronic Energy -3072.56038408 Eh
One Electron Energy -5145.37332815 Eh
Two Electron Energy 2072.81294407 Eh
Potential Energy -3124.09016598 Eh
Kinetic Energy 1559.93850476 Eh
Virial Ratio 2.00270085
Dispersion correction -0.013555409 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.48240 -10.10964 -0.62725
y -3.09292 0.84207 -2.25085
z -9.45743 8.61706 -0.84036
μ [Debye] 6.31164

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.15166121 Eh
Final Single Point Energy -1564.16521662
CPCM Dielectric -0.02238524 Eh
Nuclear Repulsion 1508.40872287 Eh
Dispersion correction -0.013555409 Eh

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