GENERAL INFO

Title: Azamethiphos_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387568
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 1.724186
S2 P3 2.073160
S2 C12 1.833662
P3 O6 1.585688
P3 O5 1.598837
P3 O8 1.479632
O4 C14 1.365784
O4 C13 1.361954
O5 C18 1.434103
O6 C19 1.439254
O7 C14 1.198151
N9 C14 1.372377
N9 C11 1.381302
N9 C12 1.429946
N10 C17 1.336396
N10 C11 1.303988
C11 C13 1.384918
C12 H20 1.086300
C12 H21 1.088555
C13 C15 1.365178
C15 H22 1.081148
C15 C16 1.397263
C16 C17 1.386149
C17 H23 1.081896
C18 H26 1.091144
C18 H25 1.086711
C18 H24 1.089581
C19 H27 1.086208
C19 H28 1.088271
C19 H29 1.089581

Solvation input

CPCM Dielectric -0.04225189Eh

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 -2034.60625471 Eh
Nuclear Repulsion 2033.33331382 Eh
Electronic Energy -4067.93956853 Eh
One Electron Energy -6843.78913203 Eh
Two Electron Energy 2775.84956350 Eh
Potential Energy -4063.75382447 Eh
Kinetic Energy 2029.14756976 Eh
Virial Ratio 2.00269014
Dispersion correction -0.017560610 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.42081 -15.11472 -1.69391
y -0.04105 -1.24713 -1.28817
z 4.29382 -3.82245 0.47137
μ [Debye] 5.54026

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60625471 Eh
Final Single Point Energy -2034.62381532
CPCM Dielectric -0.04225189 Eh
Nuclear Repulsion 2033.33331382 Eh
Dispersion correction -0.017560610 Eh

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