GENERAL INFO

Title: benazolin_ethyl_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377937
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 1.731704
S2 C9 1.739649
S2 C10 1.761755
O3 C13 1.315569
O3 C16 1.440822
O4 C10 1.206131
O5 C13 1.202937
N6 C8 1.443676
N6 C7 1.390402
N6 C10 1.372318
C7 C9 1.400384
C7 C11 1.393534
C8 H18 1.087853
C8 H19 1.091995
C8 C13 1.512508
C9 C12 1.381384
C11 C14 1.387545
C12 H20 1.081257
C12 C15 1.384252
C14 C15 1.385543
C14 H21 1.081150
C15 H22 1.080794
C16 C17 1.506312
C16 H24 1.092501
C16 H23 1.091612
C17 H25 1.090048
C17 H26 1.090018
C17 H27 1.090180

Solvation input

CPCM Dielectric -0.02239227Eh

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 -1564.15288365 Eh
Nuclear Repulsion 1482.86241638 Eh
Electronic Energy -3047.01530003 Eh
One Electron Energy -5094.86874648 Eh
Two Electron Energy 2047.85344645 Eh
Potential Energy -3124.09763253 Eh
Kinetic Energy 1559.94474889 Eh
Virial Ratio 2.00269762
Dispersion correction -0.012785555 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.26749 -15.56118 0.70631
y -0.59466 -1.23939 -1.83405
z 3.44328 -3.85577 -0.41250
μ [Debye] 5.10438

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.15288365 Eh
Final Single Point Energy -1564.1656692
CPCM Dielectric -0.02239227 Eh
Nuclear Repulsion 1482.86241638 Eh
Dispersion correction -0.012785555 Eh

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