GENERAL INFO

Title: Dimethoate_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385028
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 2.078274
S1 C8 1.823100
S2 P3 1.919645
P3 O5 1.603390
P3 O4 1.598875
O4 C10 1.437378
O5 C11 1.432052
O6 C9 1.227216
N7 C12 1.444413
N7 H15 1.007830
N7 C9 1.332309
C8 C9 1.517111
C8 H14 1.093369
C8 H13 1.087781
C10 H18 1.089034
C10 H17 1.090524
C10 H16 1.086330
C11 H19 1.086620
C11 H20 1.089209
C11 H21 1.090050
C12 H24 1.089397
C12 H22 1.085700
C12 H23 1.090342

Solvation input

CPCM Dielectric -0.03653899Eh

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 -1616.12379606 Eh
Nuclear Repulsion 1167.44996344 Eh
Electronic Energy -2783.57375950 Eh
One Electron Energy -4548.48043024 Eh
Two Electron Energy 1764.90667074 Eh
Potential Energy -3228.09365075 Eh
Kinetic Energy 1611.96985469 Eh
Virial Ratio 2.00257693
Dispersion correction -0.011403803 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.20557 -8.24075 0.96482
y -4.10484 4.60054 0.49570
z 7.82520 -7.43193 0.39327
μ [Debye] 2.93274

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12379606 Eh
Final Single Point Energy -1616.13519986
CPCM Dielectric -0.03653899 Eh
Nuclear Repulsion 1167.44996344 Eh
Dispersion correction -0.011403803 Eh

Report data Creative Commons License
This HTML file Creative Commons License