GENERAL INFO

Title: benazolin_ethyl_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377927
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 1.730960
S2 C10 1.759955
S2 C9 1.739915
O3 C13 1.313402
O3 C16 1.441452
O4 C10 1.208948
O5 C13 1.206420
N6 C10 1.371917
N6 C7 1.391390
N6 C8 1.445742
C7 C9 1.399419
C7 C11 1.393017
C8 H19 1.090366
C8 C13 1.510826
C8 H18 1.086858
C9 C12 1.381536
C11 C14 1.387548
C12 H20 1.081167
C12 C15 1.384258
C14 C15 1.385677
C14 H21 1.081117
C15 H22 1.080599
C16 C17 1.506369
C16 H23 1.091712
C16 H24 1.090805
C17 H26 1.089490
C17 H25 1.090030
C17 H27 1.089988

Solvation input

CPCM Dielectric -0.02745433Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1564.14538155 Eh
Nuclear Repulsion 1512.63843376 Eh
Electronic Energy -3076.78381531 Eh
One Electron Energy -5153.83000530 Eh
Two Electron Energy 2077.04619000 Eh
Potential Energy -3124.08643872 Eh
Kinetic Energy 1559.94105717 Eh
Virial Ratio 2.00269518
Dispersion correction -0.013754185 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.87231 -8.64777 -0.77547
y -2.42837 0.06629 -2.36207
z 11.31941 -10.15788 1.16153
μ [Debye] 6.97486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.14538155 Eh
Final Single Point Energy -1564.15913573
CPCM Dielectric -0.02745433 Eh
Nuclear Repulsion 1512.63843376 Eh
Dispersion correction -0.013754185 Eh

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