GENERAL INFO

Title: Azamethiphos_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387598
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 1.725058
S2 P3 2.075095
S2 C12 1.834483
P3 O6 1.586488
P3 O5 1.600456
P3 O8 1.477503
O4 C14 1.364471
O4 C13 1.357146
O5 C18 1.432712
O6 C19 1.438107
O7 C14 1.195729
N9 C14 1.373312
N9 C11 1.379235
N9 C12 1.428371
N10 C17 1.335834
N10 C11 1.302968
C11 C13 1.386583
C12 H20 1.086606
C12 H21 1.089350
C13 C15 1.365586
C15 H22 1.081420
C15 C16 1.398351
C16 C17 1.386790
C17 H23 1.082503
C18 H26 1.091418
C18 H25 1.086772
C18 H24 1.089633
C19 H27 1.086761
C19 H28 1.088746
C19 H29 1.090063

Solvation input

CPCM Dielectric -0.03460058Eh

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 -2034.60851940 Eh
Nuclear Repulsion 2028.61070840 Eh
Electronic Energy -4063.21922780 Eh
One Electron Energy -6834.35072958 Eh
Two Electron Energy 2771.13150178 Eh
Potential Energy -4063.76825752 Eh
Kinetic Energy 2029.15973812 Eh
Virial Ratio 2.00268524
Dispersion correction -0.017401162 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.59466 -15.13351 -1.53885
y 0.07780 -1.31969 -1.24189
z 4.36120 -3.90520 0.45600
μ [Debye] 5.15822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.6085194 Eh
Final Single Point Energy -2034.62592056
CPCM Dielectric -0.03460058 Eh
Nuclear Repulsion 2028.6107084 Eh
Dispersion correction -0.017401162 Eh

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