GENERAL INFO

Title: bentazon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375972
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 O3 1.443382
S1 N5 1.674471
S1 O2 1.447246
S1 N6 1.647175
O4 C8 1.214686
N5 C7 1.491593
N5 C8 1.391353
N6 H18 1.017725
N6 C10 1.392730
C7 C11 1.519703
C7 H17 1.086218
C7 C12 1.521040
C8 C9 1.476527
C9 C13 1.397032
C9 C10 1.396716
C10 C14 1.390164
C11 H19 1.089328
C11 H20 1.089737
C11 H21 1.086870
C12 H22 1.089525
C12 H23 1.089560
C12 H24 1.089575
C13 C15 1.379585
C13 H25 1.081109
C14 C16 1.381848
C14 H26 1.082520
C15 C16 1.392315
C15 H27 1.080957
C16 H28 1.081780

Solvation input

CPCM Dielectric -0.03281181Eh

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 -1121.76585569 Eh
Nuclear Repulsion 1338.67579986 Eh
Electronic Energy -2460.44165556 Eh
One Electron Energy -4194.14232339 Eh
Two Electron Energy 1733.70066783 Eh
Potential Energy -2239.53011347 Eh
Kinetic Energy 1117.76425778 Eh
Virial Ratio 2.00358000
Dispersion correction -0.013850570 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.64201 8.15257 1.51057
y 4.59564 -5.36770 -0.77206
z 2.22586 -1.20953 1.01633
μ [Debye] 5.02661

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1121.76585569 Eh
Final Single Point Energy -1121.77970626
CPCM Dielectric -0.03281181 Eh
Nuclear Repulsion 1338.67579986 Eh
Dispersion correction -0.013850570 Eh

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