GENERAL INFO

Title: benazolin_ethyl_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377939
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 1.732089
S2 C10 1.764324
S2 C9 1.740229
O3 C13 1.316298
O3 C16 1.439714
O4 C10 1.206228
O5 C13 1.203707
N6 C10 1.372690
N6 C7 1.389445
N6 C8 1.445136
C7 C9 1.400278
C7 C11 1.393605
C8 H18 1.087616
C8 H19 1.090429
C8 C13 1.511992
C9 C12 1.381618
C11 C14 1.388042
C12 H20 1.081670
C12 C15 1.384310
C14 C15 1.385454
C14 H21 1.081378
C15 H22 1.081224
C16 H24 1.091043
C16 H23 1.088581
C16 C17 1.510030
C17 H25 1.090751
C17 H26 1.089447
C17 H27 1.090417

Solvation input

CPCM Dielectric -0.02191586Eh

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 -1564.15082578 Eh
Nuclear Repulsion 1505.16127236 Eh
Electronic Energy -3069.31209814 Eh
One Electron Energy -5138.94982699 Eh
Two Electron Energy 2069.63772885 Eh
Potential Energy -3124.08758893 Eh
Kinetic Energy 1559.93676316 Eh
Virial Ratio 2.00270143
Dispersion correction -0.013571246 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.96283 -10.76165 -0.79882
y 0.16914 -2.33213 -2.16299
z 9.68367 -8.67875 1.00492
μ [Debye] 6.39326

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.15082578 Eh
Final Single Point Energy -1564.16439702
CPCM Dielectric -0.02191586 Eh
Nuclear Repulsion 1505.16127236 Eh
Dispersion correction -0.013571246 Eh

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