GENERAL INFO

Title: benazolin_ethyl_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377935
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 1.731263
S2 C10 1.764174
S2 C9 1.740004
O3 C13 1.314285
O3 C16 1.438765
O4 C10 1.206010
O5 C13 1.204104
N6 C10 1.371806
N6 C7 1.389422
N6 C8 1.444919
C7 C11 1.393402
C7 C9 1.400497
C8 H19 1.087165
C8 H18 1.091253
C8 C13 1.511436
C9 C12 1.381395
C11 C14 1.387941
C12 C15 1.384491
C12 H20 1.081531
C14 C15 1.385414
C14 H21 1.081362
C15 H22 1.080960
C16 H24 1.091902
C16 C17 1.506230
C16 H23 1.091056
C17 H27 1.089979
C17 H25 1.089955
C17 H26 1.090097

Solvation input

CPCM Dielectric -0.02243150Eh

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 -1564.15183390 Eh
Nuclear Repulsion 1506.89185586 Eh
Electronic Energy -3071.04368976 Eh
One Electron Energy -5142.35025269 Eh
Two Electron Energy 2071.30656293 Eh
Potential Energy -3124.09767387 Eh
Kinetic Energy 1559.94583998 Eh
Virial Ratio 2.00269624
Dispersion correction -0.013497987 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.48861 -10.15138 -0.66276
y -2.72462 0.51928 -2.20535
z -9.32259 8.43789 -0.88470
μ [Debye] 6.27031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.1518339 Eh
Final Single Point Energy -1564.16533188
CPCM Dielectric -0.0224315 Eh
Nuclear Repulsion 1506.89185586 Eh
Dispersion correction -0.013497987 Eh

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