GENERAL INFO

Title: Azamethiphos_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387570
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 1.724356
S2 P3 2.072896
S2 C12 1.837197
P3 O8 1.479552
P3 O6 1.598985
P3 O5 1.583947
O4 C14 1.364705
O4 C13 1.361562
O5 C18 1.439394
O6 C19 1.435771
O7 C14 1.198050
N9 C14 1.373527
N9 C11 1.382003
N9 C12 1.429667
N10 C17 1.336456
N10 C11 1.304289
C11 C13 1.385389
C12 H21 1.086161
C12 H20 1.088512
C13 C15 1.365158
C15 H22 1.081218
C15 C16 1.397004
C16 C17 1.386381
C17 H23 1.081944
C18 H25 1.089174
C18 H24 1.085997
C18 H26 1.088287
C19 H28 1.089031
C19 H29 1.090976
C19 H27 1.085975

Solvation input

CPCM Dielectric -0.04196230Eh

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 -2034.60537663 Eh
Nuclear Repulsion 2046.48903787 Eh
Electronic Energy -4081.09441450 Eh
One Electron Energy -6870.10410914 Eh
Two Electron Energy 2789.00969464 Eh
Potential Energy -4063.75544976 Eh
Kinetic Energy 2029.15007313 Eh
Virial Ratio 2.00268847
Dispersion correction -0.018004839 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.49652 -14.42359 -1.92707
y -1.17732 0.42027 -0.75705
z -2.43142 1.56714 -0.86428
μ [Debye] 5.70276

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60537663 Eh
Final Single Point Energy -2034.62338147
CPCM Dielectric -0.0419623 Eh
Nuclear Repulsion 2046.48903787 Eh
Dispersion correction -0.018004839 Eh

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