GENERAL INFO

Title: bentazon_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375971
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H12N2O3S
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
S1 N5 1.678891
S1 O2 1.446507
S1 O3 1.442880
S1 N6 1.646932
O4 C8 1.214467
N5 C7 1.491203
N5 C8 1.385974
N6 H18 1.018236
N6 C10 1.393664
C7 H17 1.088178
C7 C11 1.520284
C7 C12 1.519724
C8 C9 1.478635
C9 C13 1.396502
C9 C10 1.397140
C10 C14 1.389738
C11 H20 1.087707
C11 H19 1.090048
C11 H21 1.090231
C12 H24 1.089344
C12 H23 1.086844
C12 H22 1.089747
C13 C15 1.379734
C13 H25 1.081189
C14 C16 1.381853
C14 H26 1.082768
C15 C16 1.392103
C15 H27 1.080843
C16 H28 1.081712

Solvation input

CPCM Dielectric -0.03267977Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1121.76600153 Eh
Nuclear Repulsion 1336.02275927 Eh
Electronic Energy -2457.78876080 Eh
One Electron Energy -4188.86273450 Eh
Two Electron Energy 1731.07397369 Eh
Potential Energy -2239.53585717 Eh
Kinetic Energy 1117.76985564 Eh
Virial Ratio 2.00357511
Dispersion correction -0.013735912 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.52006 7.05294 1.53288
y 8.21160 -8.97383 -0.76223
z 2.12411 -1.01193 1.11217
μ [Debye] 5.18903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1121.76600153 Eh
Final Single Point Energy -1121.77973744
CPCM Dielectric -0.03267977 Eh
Nuclear Repulsion 1336.02275927 Eh
Dispersion correction -0.013735912 Eh

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