GENERAL INFO

Title: benazolin_ethyl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377932
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 1.730027
S2 C10 1.759963
S2 C9 1.739570
O3 C13 1.314706
O3 C16 1.441674
O4 C10 1.209024
O5 C13 1.205916
N6 C10 1.371925
N6 C7 1.392191
N6 C8 1.447104
C7 C9 1.399226
C7 C11 1.392860
C8 H19 1.091105
C8 C13 1.511483
C8 H18 1.087039
C9 C12 1.381624
C11 C14 1.387355
C12 H20 1.081021
C12 C15 1.384252
C14 C15 1.385814
C14 H21 1.080996
C15 H22 1.080445
C16 H24 1.087885
C16 C17 1.509873
C16 H23 1.089775
C17 H26 1.089216
C17 H27 1.090038
C17 H25 1.090074

Solvation input

CPCM Dielectric -0.02722633Eh

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 -1564.14452075 Eh
Nuclear Repulsion 1523.49844760 Eh
Electronic Energy -3087.64296835 Eh
One Electron Energy -5175.56711914 Eh
Two Electron Energy 2087.92415079 Eh
Potential Energy -3124.08999033 Eh
Kinetic Energy 1559.94546958 Eh
Virial Ratio 2.00269179
Dispersion correction -0.014691071 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.79224 -9.42650 -0.63426
y -5.02788 2.61948 -2.40840
z 9.43635 -8.18500 1.25135
μ [Debye] 7.08452

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.14452075 Eh
Final Single Point Energy -1564.15921182
CPCM Dielectric -0.02722633 Eh
Nuclear Repulsion 1523.4984476 Eh
Dispersion correction -0.014691071 Eh

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