GENERAL INFO

Title: Azamethiphos_CONF70_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387553
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 1.724684
S2 P3 2.079029
S2 C12 1.829484
P3 O5 1.589283
P3 O6 1.593487
P3 O8 1.481087
O4 C13 1.362496
O4 C14 1.365542
O5 C18 1.438989
O6 C19 1.436139
O7 C14 1.198326
N9 C14 1.368577
N9 C11 1.381993
N9 C12 1.431403
N10 C17 1.336307
N10 C11 1.302765
C11 C13 1.385868
C12 H20 1.088109
C12 H21 1.086952
C13 C15 1.365199
C15 C16 1.397341
C15 H22 1.081404
C16 C17 1.386328
C17 H23 1.081895
C18 H24 1.089794
C18 H26 1.088651
C18 H25 1.086060
C19 H28 1.090665
C19 H27 1.088624
C19 H29 1.085887

Solvation input

CPCM Dielectric -0.04170912Eh

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 -2034.60433691 Eh
Nuclear Repulsion 1995.81511394 Eh
Electronic Energy -4030.41945085 Eh
One Electron Energy -6769.50557996 Eh
Two Electron Energy 2739.08612911 Eh
Potential Energy -4063.76679210 Eh
Kinetic Energy 2029.16245519 Eh
Virial Ratio 2.00268184
Dispersion correction -0.015724144 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.73340 -15.22111 -0.48771
y 9.34233 -8.30312 1.03921
z -0.72499 1.19883 0.47384
μ [Debye] 3.15669

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60433691 Eh
Final Single Point Energy -2034.62006105
CPCM Dielectric -0.04170912 Eh
Nuclear Repulsion 1995.81511394 Eh
Dispersion correction -0.015724144 Eh

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