GENERAL INFO

Title: Azamethiphos_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387586
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 1.725483
S2 C12 1.836854
S2 P3 2.074924
P3 O8 1.476870
P3 O6 1.593762
P3 O5 1.592370
O4 C13 1.356767
O4 C14 1.364859
O5 C18 1.436652
O6 C19 1.431085
O7 C14 1.194637
N9 C11 1.381274
N9 C14 1.371601
N9 C12 1.428805
N10 C11 1.302357
N10 C17 1.335354
C11 C13 1.387199
C12 H21 1.089146
C12 H20 1.086912
C13 C15 1.366074
C15 H22 1.081531
C15 C16 1.398048
C16 C17 1.386700
C17 H23 1.082525
C18 H26 1.090104
C18 H24 1.089802
C18 H25 1.086746
C19 H28 1.087049
C19 H29 1.089974
C19 H27 1.091596

Solvation input

CPCM Dielectric -0.03670164Eh

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 -2034.60551321 Eh
Nuclear Repulsion 2051.35433949 Eh
Electronic Energy -4085.95985270 Eh
One Electron Energy -6879.88391184 Eh
Two Electron Energy 2793.92405915 Eh
Potential Energy -4063.77939076 Eh
Kinetic Energy 2029.17387756 Eh
Virial Ratio 2.00267677
Dispersion correction -0.017538779 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.38225 -9.90290 -2.52065
y 7.40626 -6.10578 1.30048
z 0.58566 0.22266 0.80831
μ [Debye] 7.49649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60551321 Eh
Final Single Point Energy -2034.62305199
CPCM Dielectric -0.03670164 Eh
Nuclear Repulsion 2051.35433949 Eh
Dispersion correction -0.017538779 Eh

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