GENERAL INFO

Title: Azamethiphos_CONF73_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387577
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 1.725680
S2 P3 2.080225
S2 C12 1.830726
P3 O6 1.592560
P3 O5 1.592639
P3 O8 1.479103
O4 C14 1.364749
O4 C13 1.357241
O5 C18 1.435826
O6 C19 1.433614
O7 C14 1.195262
N9 C14 1.370571
N9 C11 1.379816
N9 C12 1.430765
N10 C17 1.336085
N10 C11 1.301910
C11 C13 1.387677
C12 H20 1.088556
C12 H21 1.087459
C13 C15 1.365591
C15 C16 1.398389
C15 H22 1.081563
C16 C17 1.386435
C17 H23 1.082465
C18 H24 1.087137
C18 H25 1.089418
C18 H26 1.090466
C19 H28 1.087004
C19 H29 1.089192
C19 H27 1.090074

Solvation input

CPCM Dielectric -0.03481615Eh

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 -2034.60660157 Eh
Nuclear Repulsion 2012.45357295 Eh
Electronic Energy -4047.06017451 Eh
One Electron Energy -6802.75132216 Eh
Two Electron Energy 2755.69114765 Eh
Potential Energy -4063.78356117 Eh
Kinetic Energy 2029.17695960 Eh
Virial Ratio 2.00267579
Dispersion correction -0.016383903 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.38323 -13.87047 -0.48724
y 9.70464 -8.76729 0.93735
z 0.39395 0.17488 0.56883
μ [Debye] 3.04972

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60660157 Eh
Final Single Point Energy -2034.62298547
CPCM Dielectric -0.03481615 Eh
Nuclear Repulsion 2012.45357295 Eh
Dispersion correction -0.016383903 Eh

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