GENERAL INFO

Title: Azamethiphos_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387579
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 1.725205
S2 P3 2.080083
S2 C12 1.831599
P3 O6 1.592591
P3 O5 1.593189
P3 O8 1.479020
O4 C14 1.364835
O4 C13 1.357039
O5 C18 1.437080
O6 C19 1.435071
O7 C14 1.195216
N9 C14 1.370118
N9 C11 1.380502
N9 C12 1.431118
N10 C17 1.336185
N10 C11 1.301854
C11 C13 1.387859
C12 H20 1.088809
C12 H21 1.087469
C13 C15 1.365583
C15 C16 1.398476
C15 H22 1.081594
C16 C17 1.386441
C17 H23 1.082493
C18 H26 1.089148
C18 H25 1.086825
C18 H24 1.090215
C19 H29 1.086933
C19 H27 1.089186
C19 H28 1.089768

Solvation input

CPCM Dielectric -0.03498887Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2034.60637679 Eh
Nuclear Repulsion 2013.53003987 Eh
Electronic Energy -4048.13641666 Eh
One Electron Energy -6804.92679619 Eh
Two Electron Energy 2756.79037953 Eh
Potential Energy -4063.77590961 Eh
Kinetic Energy 2029.16953282 Eh
Virial Ratio 2.00267934
Dispersion correction -0.016430564 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.25267 -13.76976 -0.51709
y 9.48021 -8.55695 0.92326
z 0.53183 -0.04238 0.48944
μ [Debye] 2.96351

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60637679 Eh
Final Single Point Energy -2034.62280735
CPCM Dielectric -0.03498887 Eh
Nuclear Repulsion 2013.53003987 Eh
Dispersion correction -0.016430564 Eh

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