GENERAL INFO

Title: benazolin_ethyl_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377946
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 1.729902
S2 C10 1.770348
S2 C9 1.738322
O3 C13 1.322575
O3 C16 1.432531
O4 C10 1.198373
O5 C13 1.198207
N6 C10 1.381241
N6 C7 1.386977
N6 C8 1.444027
C7 C9 1.401589
C7 C11 1.392938
C8 H18 1.087978
C8 H19 1.090980
C8 C13 1.515403
C9 C12 1.380966
C11 C14 1.388314
C12 H20 1.081342
C12 C15 1.384298
C14 C15 1.384201
C14 H21 1.080877
C15 H22 1.080812
C16 H24 1.091086
C16 H23 1.089142
C16 C17 1.512955
C17 H25 1.090469
C17 H27 1.089638
C17 H26 1.088473

Total SCF energy

Value Units
Total Energy -1564.13425161 Eh
Nuclear Repulsion 1503.32219660 Eh
Electronic Energy -3067.45644821 Eh
One Electron Energy -5135.05285039 Eh
Two Electron Energy 2067.59640217 Eh
Potential Energy -3124.10411338 Eh
Kinetic Energy 1559.96986177 Eh
Virial Ratio 2.00266953
Dispersion correction -0.013490773 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.99130 -10.47726 -0.48597
y 0.40551 -1.85159 -1.44608
z 9.55248 -8.80590 0.74658
μ [Debye] 4.31709

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.13425161 Eh
Final Single Point Energy -1564.14774239
Nuclear Repulsion 1503.3221966 Eh
Dispersion correction -0.013490773 Eh

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