GENERAL INFO

Title: /bare_ions Bentazon
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200853
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C10H13N2O3S
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
S1 N5 1.729219
S1 N6 1.614823
S1 O3 1.411384
S1 O2 1.410390
O4 C8 1.303422
O4 H29 0.965047
N5 C7 1.503048
N5 C8 1.321440
N6 C10 1.392297
N6 H18 1.008379
C7 C11 1.527281
C7 C12 1.522584
C7 H17 1.087552
C8 C9 1.441927
C9 C13 1.403741
C9 C10 1.403567
C10 C14 1.386194
C11 H20 1.095302
C11 H21 1.089095
C11 H19 1.088828
C12 H24 1.091142
C12 H23 1.089095
C12 H22 1.088627
C13 C15 1.373247
C13 H25 1.080566
C14 C16 1.380997
C14 H26 1.081918
C15 C16 1.395097
C15 H27 1.080720
C16 H28 1.082202

Total SCF energy

Value Units
Total Energy -1122.09623581 Eh
Nuclear Repulsion 1358.98972406 Eh
Electronic Energy -2481.08595988 Eh
One Electron Energy -4214.49452774 Eh
Two Electron Energy 1733.40856786 Eh
Potential Energy -2240.42977386 Eh
Kinetic Energy 1118.33353805 Eh
Virial Ratio 2.00336456
Dispersion correction -0.014400110 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.42092 7.65585 0.23493
y -10.31693 8.89432 -1.42261
z -3.07500 2.25549 -0.81951
μ [Debye] 4.21557

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1122.09623581 Eh
Final Single Point Energy -1122.11065113
Nuclear Repulsion 1358.98972406 Eh
Zero point vibrational energy 0.23329074 Eh
Dispersion correction -0.014400110 Eh

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