GENERAL INFO

Title: Azamethiphos_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387569
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN2O5PS
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 C16 1.724286
S2 P3 2.072100
S2 C12 1.834564
P3 O6 1.585759
P3 O5 1.598705
P3 O8 1.480063
O4 C14 1.365512
O4 C13 1.362046
O5 C18 1.434879
O6 C19 1.439625
O7 C14 1.198191
N9 C14 1.372550
N9 C11 1.381735
N9 C12 1.429852
N10 C17 1.336378
N10 C11 1.304052
C11 C13 1.385041
C12 H20 1.086251
C12 H21 1.088548
C13 C15 1.365239
C15 H22 1.081131
C15 C16 1.397231
C16 C17 1.386147
C17 H23 1.081888
C18 H26 1.090527
C18 H25 1.086079
C18 H24 1.089039
C19 H29 1.086039
C19 H27 1.088100
C19 H28 1.089346

Solvation input

CPCM Dielectric -0.04219857Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2034.60615864 Eh
Nuclear Repulsion 2035.50179504 Eh
Electronic Energy -4070.10795368 Eh
One Electron Energy -6848.13312820 Eh
Two Electron Energy 2778.02517451 Eh
Potential Energy -4063.75352692 Eh
Kinetic Energy 2029.14736829 Eh
Virial Ratio 2.00269019
Dispersion correction -0.017621890 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.24900 -14.95199 -1.70299
y 0.04392 -1.30635 -1.26243
z 4.33355 -3.84191 0.49165
μ [Debye] 5.53133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60615864 Eh
Final Single Point Energy -2034.62378053
CPCM Dielectric -0.04219857 Eh
Nuclear Repulsion 2035.50179504 Eh
Dispersion correction -0.017621890 Eh

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