GENERAL INFO

Title: benazolin_ethyl_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377944
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 1.729652
S2 C10 1.770270
S2 C9 1.737997
O3 C13 1.322284
O3 C16 1.431635
O4 C10 1.198405
O5 C13 1.197687
N6 C10 1.381140
N6 C7 1.386844
N6 C8 1.444503
C7 C9 1.401648
C7 C11 1.393026
C8 H19 1.090711
C8 C13 1.515423
C8 H18 1.087812
C9 C12 1.381049
C11 C14 1.388303
C12 H20 1.081362
C12 C15 1.384203
C14 C15 1.384139
C14 H21 1.080872
C15 H22 1.080854
C16 C17 1.509162
C16 H23 1.091924
C16 H24 1.091761
C17 H26 1.089558
C17 H25 1.089441
C17 H27 1.089168

Total SCF energy

Value Units
Total Energy -1564.13478798 Eh
Nuclear Repulsion 1509.84146282 Eh
Electronic Energy -3073.97625080 Eh
One Electron Energy -5148.00695011 Eh
Two Electron Energy 2074.03069931 Eh
Potential Energy -3124.10892054 Eh
Kinetic Energy 1559.97413256 Eh
Virial Ratio 2.00266713
Dispersion correction -0.013662589 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.96795 -8.40329 -0.43533
y -2.61769 1.07988 -1.53781
z 10.92420 -10.08621 0.83800
μ [Debye] 4.58695

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.13478798 Eh
Final Single Point Energy -1564.14845057
Nuclear Repulsion 1509.84146282 Eh
Dispersion correction -0.013662589 Eh

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