GENERAL INFO

Title: benazolin_ethyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377947
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 1.731266
S2 C10 1.768997
S2 C9 1.738563
O3 C13 1.325359
O3 C16 1.432583
O4 C10 1.198835
O5 C13 1.196433
N6 C8 1.440966
N6 C10 1.381436
N6 C7 1.387046
C7 C9 1.401121
C7 C11 1.392621
C8 H19 1.087937
C8 H18 1.091706
C8 C13 1.515598
C9 C12 1.380971
C11 C14 1.387970
C12 H20 1.081397
C12 C15 1.384229
C14 H21 1.080827
C14 C15 1.384146
C15 H22 1.080954
C16 H24 1.091219
C16 H23 1.089256
C16 C17 1.513356
C17 H25 1.089909
C17 H26 1.090553
C17 H27 1.088442

Total SCF energy

Value Units
Total Energy -1564.13552930 Eh
Nuclear Repulsion 1485.46977004 Eh
Electronic Energy -3049.60529933 Eh
One Electron Energy -5099.66262974 Eh
Two Electron Energy 2050.05733041 Eh
Potential Energy -3124.10143809 Eh
Kinetic Energy 1559.96590880 Eh
Virial Ratio 2.00267289
Dispersion correction -0.012958781 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.92328 -14.51017 0.41311
y 1.00425 -2.12372 -1.11948
z -4.30427 4.77906 0.47479
μ [Debye] 3.26431

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.1355293 Eh
Final Single Point Energy -1564.14848808
Nuclear Repulsion 1485.46977004 Eh
Dispersion correction -0.012958781 Eh

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