GENERAL INFO

Title: Thiamethoxam_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352535
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10ClN5O3S
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 C18 1.703941
S2 C18 1.723899
S2 C15 1.726893
O3 C14 1.385267
O3 C11 1.396841
O4 N10 1.203910
O5 N10 1.218499
N6 C13 1.448286
N6 C11 1.435618
N6 C12 1.349224
N7 C16 1.445436
N7 C14 1.459362
N7 C12 1.347205
N8 N10 1.357561
N8 C12 1.314113
N9 C17 1.361944
N9 C18 1.282482
C11 H20 1.088176
C11 H19 1.099270
C13 H21 1.092329
C13 C15 1.491598
C13 H22 1.088991
C14 H23 1.093679
C14 H24 1.100620
C15 C17 1.358651
C16 H26 1.091238
C16 H27 1.087469
C16 H25 1.089467
C17 H28 1.081798

Total SCF energy

Value Units
Total Energy -1668.65301283 Eh
Nuclear Repulsion 1658.60328665 Eh
Electronic Energy -3327.25629948 Eh
One Electron Energy -5587.11147075 Eh
Two Electron Energy 2259.85517126 Eh
Potential Energy -3332.94371647 Eh
Kinetic Energy 1664.29070364 Eh
Virial Ratio 2.00262112
Dispersion correction -0.013682316 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.32126 -18.04743 0.27383
y 17.80235 -15.16815 2.63420
z 2.33974 -2.44612 -0.10639
μ [Debye] 6.73712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.65301283 Eh
Final Single Point Energy -1668.66669515
Nuclear Repulsion 1658.60328665 Eh
Dispersion correction -0.013682316 Eh

Report data Creative Commons License
This HTML file Creative Commons License