GENERAL INFO

Title: benazolin_ethyl_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377938
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 1.732683
S2 C10 1.763613
S2 C9 1.739938
O3 C13 1.316242
O3 C16 1.439652
O4 C10 1.205896
O5 C13 1.202848
N6 C8 1.442895
N6 C10 1.372387
N6 C7 1.389364
C7 C9 1.400494
C7 C11 1.393720
C8 H19 1.087526
C8 H18 1.091552
C8 C13 1.511478
C9 C12 1.381300
C11 C14 1.387944
C12 H20 1.081522
C12 C15 1.384367
C14 H21 1.081312
C14 C15 1.385420
C15 H22 1.080945
C16 C17 1.507099
C16 H23 1.091787
C16 H24 1.091860
C17 H25 1.090536
C17 H26 1.089986
C17 H27 1.090392

Solvation input

CPCM Dielectric -0.02282320Eh

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 -1564.15313570 Eh
Nuclear Repulsion 1479.98272656 Eh
Electronic Energy -3044.13586226 Eh
One Electron Energy -5089.09236328 Eh
Two Electron Energy 2044.95650102 Eh
Potential Energy -3124.09221396 Eh
Kinetic Energy 1559.93907827 Eh
Virial Ratio 2.00270142
Dispersion correction -0.012724738 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.25623 -15.72848 0.52775
y -1.14877 -0.64893 -1.79770
z -0.79808 1.66182 0.86374
μ [Debye] 5.24393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.1531357 Eh
Final Single Point Energy -1564.16586044
CPCM Dielectric -0.0228232 Eh
Nuclear Repulsion 1479.98272656 Eh
Dispersion correction -0.012724738 Eh

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