GENERAL INFO

Title: Dimethoate_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385023
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 C8 1.822224
S1 P3 2.088637
S2 P3 1.916626
P3 O5 1.599248
P3 O4 1.597678
O4 C10 1.433811
O5 C11 1.431629
O6 C9 1.227243
N7 C12 1.444706
N7 H15 1.007693
N7 C9 1.331842
C8 H13 1.093334
C8 H14 1.088407
C8 C9 1.517125
C10 H17 1.090269
C10 H16 1.086275
C10 H18 1.089154
C11 H20 1.090668
C11 H19 1.090219
C11 H21 1.086196
C12 H23 1.089604
C12 H24 1.089929
C12 H22 1.085531

Solvation input

CPCM Dielectric -0.03811281Eh

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 -1616.12499368 Eh
Nuclear Repulsion 1170.84720204 Eh
Electronic Energy -2786.97219572 Eh
One Electron Energy -4555.07918473 Eh
Two Electron Energy 1768.10698901 Eh
Potential Energy -3228.10623711 Eh
Kinetic Energy 1611.98124343 Eh
Virial Ratio 2.00257059
Dispersion correction -0.011582186 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.86743 -5.93630 0.93113
y -0.21440 1.22112 1.00673
z -7.32824 7.64417 0.31593
μ [Debye] 3.57691

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12499368 Eh
Final Single Point Energy -1616.13657586
CPCM Dielectric -0.03811281 Eh
Nuclear Repulsion 1170.84720204 Eh
Dispersion correction -0.011582186 Eh

Report data Creative Commons License
This HTML file Creative Commons License