GENERAL INFO

Title: Azamethiphos_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387567
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 1.724204
S2 P3 2.072537
S2 C12 1.835850
P3 O6 1.584721
P3 O8 1.479148
P3 O5 1.598449
O4 C13 1.361233
O4 C14 1.364812
O5 C18 1.435419
O6 C19 1.440989
O7 C14 1.198442
N9 C11 1.381730
N9 C14 1.373251
N9 C12 1.429728
N10 C11 1.304048
N10 C17 1.336712
C11 C13 1.385413
C12 H20 1.085889
C12 H21 1.088612
C13 C15 1.365046
C15 C16 1.396925
C15 H22 1.081440
C16 C17 1.386351
C17 H23 1.081933
C18 H26 1.089382
C18 H24 1.086826
C18 H25 1.090856
C19 H27 1.089437
C19 H29 1.088673
C19 H28 1.085796

Solvation input

CPCM Dielectric -0.04211670Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2034.60474551 Eh
Nuclear Repulsion 2050.22062812 Eh
Electronic Energy -4084.82537362 Eh
One Electron Energy -6877.47753423 Eh
Two Electron Energy 2792.65216060 Eh
Potential Energy -4063.74932543 Eh
Kinetic Energy 2029.14457992 Eh
Virial Ratio 2.00269087
Dispersion correction -0.018180825 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.26439 -13.26714 -2.00275
y 0.81823 -1.76199 -0.94375
z 4.16864 -3.51093 0.65772
μ [Debye] 5.87055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60474551 Eh
Final Single Point Energy -2034.62292633
CPCM Dielectric -0.0421167 Eh
Nuclear Repulsion 2050.22062812 Eh
Dispersion correction -0.018180825 Eh

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