GENERAL INFO

Title: benazolin_ethyl_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377936
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 1.731268
S2 C10 1.763692
S2 C9 1.739708
O3 C13 1.313981
O3 C16 1.438324
O4 C10 1.205891
O5 C13 1.204151
N6 C10 1.372212
N6 C7 1.390061
N6 C8 1.445564
C7 C9 1.400342
C7 C11 1.393383
C8 H18 1.087667
C8 C13 1.511646
C8 H19 1.091143
C9 C12 1.381502
C11 C14 1.387853
C12 H20 1.081478
C12 C15 1.384344
C14 C15 1.385497
C14 H21 1.081307
C15 H22 1.080982
C16 C17 1.506642
C16 H23 1.092676
C16 H24 1.091890
C17 H26 1.090207
C17 H25 1.090548
C17 H27 1.090365

Solvation input

CPCM Dielectric -0.02236278Eh

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 -1564.15182963 Eh
Nuclear Repulsion 1511.39711132 Eh
Electronic Energy -3075.54894094 Eh
One Electron Energy -5151.30937793 Eh
Two Electron Energy 2075.76043699 Eh
Potential Energy -3124.09457257 Eh
Kinetic Energy 1559.94274295 Eh
Virial Ratio 2.00269823
Dispersion correction -0.013708186 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.89403 -8.59918 -0.70514
y -2.38554 0.19636 -2.18918
z 11.22238 -10.12869 1.09369
μ [Debye] 6.47330

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.15182963 Eh
Final Single Point Energy -1564.16553781
CPCM Dielectric -0.02236278 Eh
Nuclear Repulsion 1511.39711132 Eh
Dispersion correction -0.013708186 Eh

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