GENERAL INFO

Title: Azamethiphos_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387587
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 1.725171
S2 C12 1.829640
S2 P3 2.081516
P3 O6 1.590793
P3 O8 1.478763
P3 O5 1.593089
O4 C14 1.365430
O4 C13 1.357733
O5 C18 1.433889
O6 C19 1.437230
O7 C14 1.195637
N9 C12 1.429251
N9 C14 1.371743
N9 C11 1.378930
N10 C11 1.302644
N10 C17 1.336072
C11 C13 1.386773
C12 H20 1.087453
C12 H21 1.088216
C13 C15 1.365796
C15 C16 1.398855
C15 H22 1.081595
C16 C17 1.386671
C17 H23 1.082460
C18 H25 1.087101
C18 H26 1.089897
C18 H24 1.089618
C19 H27 1.089976
C19 H28 1.089151
C19 H29 1.086708

Solvation input

CPCM Dielectric -0.03371022Eh

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 -2034.60847594 Eh
Nuclear Repulsion 1951.24102718 Eh
Electronic Energy -3985.84950312 Eh
One Electron Energy -6680.83824455 Eh
Two Electron Energy 2694.98874143 Eh
Potential Energy -4063.77186370 Eh
Kinetic Energy 2029.16338777 Eh
Virial Ratio 2.00268342
Dispersion correction -0.014295477 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.82292 -22.55935 -0.73644
y 2.13723 -1.08413 1.05310
z 2.68101 -2.93960 -0.25859
μ [Debye] 3.33181

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60847594 Eh
Final Single Point Energy -2034.62277142
CPCM Dielectric -0.03371022 Eh
Nuclear Repulsion 1951.24102718 Eh
Dispersion correction -0.014295477 Eh

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