GENERAL INFO

Title: Azamethiphos_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387597
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 1.724649
S2 P3 2.072557
S2 C12 1.836305
P3 O6 1.584877
P3 O8 1.477045
P3 O5 1.599405
O4 C13 1.356249
O4 C14 1.363806
O5 C18 1.432652
O6 C19 1.437520
O7 C14 1.195958
N9 C11 1.379655
N9 C14 1.373927
N9 C12 1.428560
N10 C11 1.302979
N10 C17 1.336202
C11 C13 1.386750
C12 H20 1.086649
C12 H21 1.089699
C13 C15 1.365400
C15 C16 1.397914
C15 H22 1.081525
C16 C17 1.386694
C17 H23 1.082468
C18 H26 1.089115
C18 H24 1.086902
C18 H25 1.090549
C19 H27 1.090628
C19 H29 1.088944
C19 H28 1.086806

Solvation input

CPCM Dielectric -0.03434210Eh

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 -2034.60705923 Eh
Nuclear Repulsion 2047.58764859 Eh
Electronic Energy -4082.19470782 Eh
One Electron Energy -6872.20712975 Eh
Two Electron Energy 2790.01242193 Eh
Potential Energy -4063.77934796 Eh
Kinetic Energy 2029.17228873 Eh
Virial Ratio 2.00267832
Dispersion correction -0.018072626 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.31697 -13.16450 -1.84753
y 0.99978 -1.89939 -0.89961
z 4.11355 -3.49414 0.61941
μ [Debye] 5.45531

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60705923 Eh
Final Single Point Energy -2034.62513186
CPCM Dielectric -0.0343421 Eh
Nuclear Repulsion 2047.58764859 Eh
Dispersion correction -0.018072626 Eh

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