GENERAL INFO

Title: benazolin_ethyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377943
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 1.732388
S2 C10 1.764308
S2 C9 1.740465
O3 C13 1.317337
O3 C16 1.440461
O4 C10 1.205752
O5 C13 1.202429
N6 C8 1.442804
N6 C10 1.372102
N6 C7 1.389418
C7 C9 1.400487
C7 C11 1.393600
C8 C13 1.512054
C8 H19 1.091467
C8 H18 1.087234
C9 C12 1.381150
C11 C14 1.387976
C12 H20 1.081473
C12 C15 1.384388
C14 C15 1.385339
C14 H21 1.081268
C15 H22 1.080873
C16 H24 1.090658
C16 H23 1.088658
C16 C17 1.510064
C17 H26 1.090768
C17 H27 1.089244
C17 H25 1.090093

Solvation input

CPCM Dielectric -0.02223622Eh

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 -1564.15244018 Eh
Nuclear Repulsion 1493.09976036 Eh
Electronic Energy -3057.25220054 Eh
One Electron Energy -5115.39133681 Eh
Two Electron Energy 2058.13913628 Eh
Potential Energy -3124.09439005 Eh
Kinetic Energy 1559.94194988 Eh
Virial Ratio 2.00269913
Dispersion correction -0.013426050 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.05628 -13.40032 0.65595
y -2.98661 1.12259 -1.86402
z 4.17305 -4.73289 -0.55984
μ [Debye] 5.22045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.15244018 Eh
Final Single Point Energy -1564.16586623
CPCM Dielectric -0.02223622 Eh
Nuclear Repulsion 1493.09976036 Eh
Dispersion correction -0.013426050 Eh

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