GENERAL INFO

Title: benazolin_ethyl_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377933
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 1.730674
S2 C10 1.760694
S2 C9 1.739788
O3 C13 1.313557
O3 C16 1.440508
O4 C10 1.208953
O5 C13 1.206287
N6 C10 1.371112
N6 C7 1.391155
N6 C8 1.445758
C7 C11 1.393058
C7 C9 1.399637
C8 H19 1.086700
C8 H18 1.090716
C8 C13 1.510753
C9 C12 1.381509
C11 C14 1.387658
C12 C15 1.384380
C12 H20 1.081195
C14 C15 1.385633
C14 H21 1.081093
C15 H22 1.080575
C16 H24 1.091534
C16 C17 1.506821
C16 H23 1.090620
C17 H25 1.089327
C17 H26 1.089769
C17 H27 1.089838

Solvation input

CPCM Dielectric -0.02756872Eh

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 -1564.14536634 Eh
Nuclear Repulsion 1509.95368581 Eh
Electronic Energy -3074.09905214 Eh
One Electron Energy -5148.49312104 Eh
Two Electron Energy 2074.39406890 Eh
Potential Energy -3124.08754209 Eh
Kinetic Energy 1559.94217575 Eh
Virial Ratio 2.00269445
Dispersion correction -0.013613969 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.47038 -10.15786 -0.68748
y -3.22729 0.81412 -2.41317
z -9.58203 8.67536 -0.90668
μ [Debye] 6.78145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.14536634 Eh
Final Single Point Energy -1564.1589803
CPCM Dielectric -0.02756872 Eh
Nuclear Repulsion 1509.95368581 Eh
Dispersion correction -0.013613969 Eh

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