GENERAL INFO

Title: benazolin_ethyl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377930
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 1.730724
S2 C10 1.760031
S2 C9 1.739758
O3 C13 1.314464
O3 C16 1.441965
O4 C10 1.209109
O5 C13 1.206219
N6 C10 1.371684
N6 C7 1.391393
N6 C8 1.445856
C7 C9 1.399409
C7 C11 1.393076
C8 H18 1.087012
C8 H19 1.090270
C8 C13 1.510540
C9 C12 1.381569
C11 C14 1.387584
C12 H20 1.081170
C12 C15 1.384180
C14 C15 1.385756
C14 H21 1.081025
C15 H22 1.080593
C16 H24 1.090429
C16 H23 1.087804
C16 C17 1.509485
C17 H25 1.090209
C17 H26 1.089053
C17 H27 1.089810

Solvation input

CPCM Dielectric -0.02712447Eh

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 -1564.14460458 Eh
Nuclear Repulsion 1506.66466652 Eh
Electronic Energy -3070.80927110 Eh
One Electron Energy -5141.98583966 Eh
Two Electron Energy 2071.17656856 Eh
Potential Energy -3124.08789866 Eh
Kinetic Energy 1559.94329408 Eh
Virial Ratio 2.00269325
Dispersion correction -0.013605053 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.02451 -10.88459 -0.86008
y 0.12568 -2.42767 -2.30198
z 9.94750 -8.83723 1.11027
μ [Debye] 6.85418

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.14460458 Eh
Final Single Point Energy -1564.15820963
CPCM Dielectric -0.02712447 Eh
Nuclear Repulsion 1506.66466652 Eh
Dispersion correction -0.013605053 Eh

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