GENERAL INFO

Title: bentazon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375974
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 1.442079
S1 N5 1.674202
S1 O2 1.445078
S1 N6 1.648885
O4 C8 1.212562
N5 C7 1.489577
N5 C8 1.391474
N6 H18 1.016935
N6 C10 1.390479
C7 C11 1.520147
C7 H17 1.086669
C7 C12 1.521780
C8 C9 1.478524
C9 C13 1.396287
C9 C10 1.397166
C10 C14 1.390739
C11 H19 1.090215
C11 H20 1.090431
C11 H21 1.087863
C12 H22 1.090331
C12 H23 1.090060
C12 H24 1.090193
C13 C15 1.379821
C13 H25 1.081523
C14 C16 1.381700
C14 H26 1.082872
C15 C16 1.392141
C15 H27 1.081291
C16 H28 1.082171

Solvation input

CPCM Dielectric -0.02708982Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1121.76743813 Eh
Nuclear Repulsion 1338.83837372 Eh
Electronic Energy -2460.60581185 Eh
One Electron Energy -4194.40338802 Eh
Two Electron Energy 1733.79757617 Eh
Potential Energy -2239.53501384 Eh
Kinetic Energy 1117.76757571 Eh
Virial Ratio 2.00357844
Dispersion correction -0.013858349 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.62174 8.01849 1.39675
y 4.56705 -5.28669 -0.71964
z 2.40595 -1.42306 0.98289
μ [Debye] 4.71082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1121.76743813 Eh
Final Single Point Energy -1121.78129647
CPCM Dielectric -0.02708982 Eh
Nuclear Repulsion 1338.83837372 Eh
Dispersion correction -0.013858349 Eh

Report data Creative Commons License
This HTML file Creative Commons License