GENERAL INFO

Title: benazolin_ethyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377949
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 1.731739
S2 C10 1.769304
S2 C9 1.738320
O3 C13 1.325188
O3 C16 1.433040
O4 C10 1.198497
O5 C13 1.196447
N6 C8 1.440777
N6 C10 1.381498
N6 C7 1.386925
C7 C9 1.401340
C7 C11 1.392641
C8 C13 1.515760
C8 H19 1.091546
C8 H18 1.087813
C9 C12 1.380845
C11 C14 1.387969
C12 H20 1.081370
C12 C15 1.384252
C14 C15 1.384001
C14 H21 1.080813
C15 H22 1.080874
C16 H23 1.089192
C16 H24 1.091030
C16 C17 1.513712
C17 H26 1.090479
C17 H27 1.088595
C17 H25 1.089834

Total SCF energy

Value Units
Total Energy -1564.13558382 Eh
Nuclear Repulsion 1494.49201429 Eh
Electronic Energy -3058.62759811 Eh
One Electron Energy -5117.66634625 Eh
Two Electron Energy 2059.03874813 Eh
Potential Energy -3124.10256068 Eh
Kinetic Energy 1559.96697686 Eh
Virial Ratio 2.00267224
Dispersion correction -0.013479192 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.05287 -13.50682 0.54605
y -3.13248 1.85997 -1.27251
z 4.34765 -4.59545 -0.24781
μ [Debye] 3.57559

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.13558382 Eh
Final Single Point Energy -1564.14906301
Nuclear Repulsion 1494.49201429 Eh
Dispersion correction -0.013479192 Eh

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