GENERAL INFO

Title: benazolin_ethyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377940
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 1.732097
S2 C10 1.763627
S2 C9 1.739873
O3 C13 1.316908
O3 C16 1.440257
O4 C10 1.205988
O5 C13 1.202684
N6 C8 1.443044
N6 C10 1.372143
N6 C7 1.389801
C7 C9 1.400408
C7 C11 1.393723
C8 H19 1.087537
C8 H18 1.091386
C8 C13 1.512177
C9 C12 1.381359
C11 C14 1.387922
C12 H20 1.081553
C12 C15 1.384341
C14 H21 1.081343
C14 C15 1.385393
C15 H22 1.080961
C16 H24 1.091121
C16 H23 1.088550
C16 C17 1.509801
C17 H25 1.090371
C17 H26 1.090842
C17 H27 1.089278

Solvation input

CPCM Dielectric -0.02205010Eh

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 -1564.15204675 Eh
Nuclear Repulsion 1486.28405694 Eh
Electronic Energy -3050.43610369 Eh
One Electron Energy -5101.79436162 Eh
Two Electron Energy 2051.35825793 Eh
Potential Energy -3124.09489149 Eh
Kinetic Energy 1559.94284474 Eh
Virial Ratio 2.00269831
Dispersion correction -0.012995232 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.87953 -14.42423 0.45530
y 0.89983 -2.59183 -1.69199
z -4.07395 4.93340 0.85944
μ [Debye] 4.96060

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.15204675 Eh
Final Single Point Energy -1564.16504198
CPCM Dielectric -0.0220501 Eh
Nuclear Repulsion 1486.28405694 Eh
Dispersion correction -0.012995232 Eh

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