GENERAL INFO

Title: Azamethiphos_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387572
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 1.724866
S2 C12 1.835301
S2 P3 2.072854
P3 O6 1.584391
P3 O5 1.597911
P3 O8 1.480150
O4 C13 1.361998
O4 C14 1.366200
O5 C18 1.435186
O6 C19 1.440090
O7 C14 1.197889
N9 C14 1.369061
N9 C11 1.383433
N9 C12 1.430681
N10 C17 1.336083
N10 C11 1.303090
C11 C13 1.385806
C12 H21 1.089033
C12 H20 1.085710
C13 C15 1.365692
C15 C16 1.397229
C15 H22 1.081323
C16 C17 1.386254
C17 H23 1.082029
C18 H26 1.089141
C18 H25 1.090525
C18 H24 1.086268
C19 H29 1.089652
C19 H28 1.088709
C19 H27 1.085877

Solvation input

CPCM Dielectric -0.04242799Eh

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 -2034.60385503 Eh
Nuclear Repulsion 2052.81372465 Eh
Electronic Energy -4087.41757968 Eh
One Electron Energy -6882.55067872 Eh
Two Electron Energy 2795.13309905 Eh
Potential Energy -4063.74911912 Eh
Kinetic Energy 2029.14526410 Eh
Virial Ratio 2.00269009
Dispersion correction -0.018053169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.60788 -10.47989 -2.87201
y 2.74400 -2.30771 0.43629
z -2.17883 1.92469 -0.25415
μ [Debye] 7.41202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60385503 Eh
Final Single Point Energy -2034.62190819
CPCM Dielectric -0.04242799 Eh
Nuclear Repulsion 2052.81372465 Eh
Dispersion correction -0.018053169 Eh

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