GENERAL INFO

Title: benazolin_ethyl_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377926
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 1.730833
S2 C10 1.760810
S2 C9 1.739730
O3 C13 1.313141
O3 C16 1.440555
O4 C10 1.208997
O5 C13 1.206454
N6 C10 1.370699
N6 C7 1.391074
N6 C8 1.445430
C7 C11 1.393009
C7 C9 1.399689
C8 H19 1.086665
C8 H18 1.090881
C8 C13 1.510242
C9 C12 1.381455
C11 C14 1.387726
C12 C15 1.384400
C12 H20 1.081185
C14 C15 1.385648
C14 H21 1.081024
C15 H22 1.080571
C16 H24 1.090592
C16 C17 1.505228
C16 H23 1.089753
C17 H27 1.089346
C17 H25 1.088695
C17 H26 1.088850

Solvation input

CPCM Dielectric -0.02765688Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1564.14541657 Eh
Nuclear Repulsion 1508.15188018 Eh
Electronic Energy -3072.29729675 Eh
One Electron Energy -5144.90313762 Eh
Two Electron Energy 2072.60584088 Eh
Potential Energy -3124.09634414 Eh
Kinetic Energy 1559.95092757 Eh
Virial Ratio 2.00268886
Dispersion correction -0.013532414 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.53431 -10.25571 -0.72140
y -2.71763 0.37321 -2.34442
z -9.54958 8.59334 -0.95624
μ [Debye] 6.69179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1564.14541657 Eh
Final Single Point Energy -1564.15894898
CPCM Dielectric -0.02765688 Eh
Nuclear Repulsion 1508.15188018 Eh
Dispersion correction -0.013532414 Eh

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