GENERAL INFO

Title: Dimethoate_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385026
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO3PS2
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
S1 P3 2.082252
S1 C8 1.819888
S2 P3 1.919643
P3 O5 1.598514
P3 O4 1.599775
O4 C10 1.432359
O5 C11 1.432144
O6 C9 1.226401
N7 C9 1.332746
N7 H15 1.007450
N7 C12 1.444823
C8 C9 1.514847
C8 H14 1.089128
C8 H13 1.092744
C10 H17 1.089310
C10 H16 1.090633
C10 H18 1.086286
C11 H19 1.086239
C11 H20 1.089826
C11 H21 1.091001
C12 H24 1.085694
C12 H23 1.090857
C12 H22 1.088907

Solvation input

CPCM Dielectric -0.04139146Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
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 -1616.12700703 Eh
Nuclear Repulsion 1173.90179769 Eh
Electronic Energy -2790.02880472 Eh
One Electron Energy -4562.03411370 Eh
Two Electron Energy 1772.00530898 Eh
Potential Energy -3228.09825989 Eh
Kinetic Energy 1611.97125287 Eh
Virial Ratio 2.00257806
Dispersion correction -0.011362197 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.30168 -9.67493 2.62675
y -1.27298 3.02242 1.74944
z 7.12857 -5.90655 1.22202
μ [Debye] 8.60228

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12700703 Eh
Final Single Point Energy -1616.13836922
CPCM Dielectric -0.04139146 Eh
Nuclear Repulsion 1173.90179769 Eh
Dispersion correction -0.011362197 Eh

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