GENERAL INFO

Title: Azamethiphos_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387552
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 1.724901
S2 P3 2.076585
S2 C12 1.831667
P3 O6 1.591349
P3 O5 1.592291
P3 O8 1.480993
O4 C14 1.366394
O4 C13 1.362048
O5 C18 1.439301
O6 C19 1.436352
O7 C14 1.197512
N9 C14 1.369557
N9 C11 1.383071
N9 C12 1.433286
N10 C17 1.336858
N10 C11 1.303259
C11 C13 1.386632
C12 H20 1.088221
C12 H21 1.086642
C13 C15 1.365296
C15 C16 1.397325
C15 H22 1.081333
C16 C17 1.386009
C17 H23 1.081975
C18 H26 1.089181
C18 H25 1.086277
C18 H24 1.089802
C19 H29 1.086609
C19 H27 1.089104
C19 H28 1.090015

Solvation input

CPCM Dielectric -0.04265362Eh

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 -2034.60349112 Eh
Nuclear Repulsion 2021.96611763 Eh
Electronic Energy -4056.56960875 Eh
One Electron Energy -6821.85015966 Eh
Two Electron Energy 2765.28055091 Eh
Potential Energy -4063.75670602 Eh
Kinetic Energy 2029.15321490 Eh
Virial Ratio 2.00268599
Dispersion correction -0.016732212 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.00294 -13.56197 -0.55903
y 9.06192 -8.13724 0.92468
z 0.30203 0.17867 0.48069
μ [Debye] 3.00600

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60349112 Eh
Final Single Point Energy -2034.62022334
CPCM Dielectric -0.04265362 Eh
Nuclear Repulsion 2021.96611763 Eh
Dispersion correction -0.016732212 Eh

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