GENERAL INFO

Title: Dimethoate_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385032
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 1.822786
S1 P3 2.091088
S2 P3 1.917084
P3 O5 1.599086
P3 O4 1.596753
O4 C10 1.431640
O5 C11 1.429965
O6 C9 1.223507
N7 C12 1.442555
N7 H15 1.007427
N7 C9 1.333090
C8 H13 1.093571
C8 H14 1.089027
C8 C9 1.518860
C10 H17 1.089893
C10 H16 1.086374
C10 H18 1.089150
C11 H20 1.091215
C11 H19 1.090599
C11 H21 1.086907
C12 H23 1.089341
C12 H24 1.091056
C12 H22 1.086346

Solvation input

CPCM Dielectric -0.03051954Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1616.12873968 Eh
Nuclear Repulsion 1168.15075292 Eh
Electronic Energy -2784.27949261 Eh
One Electron Energy -4549.61466068 Eh
Two Electron Energy 1765.33516807 Eh
Potential Energy -3228.10904429 Eh
Kinetic Energy 1611.98030460 Eh
Virial Ratio 2.00257350
Dispersion correction -0.011471318 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.53500 -5.76093 0.77407
y -0.18898 1.04173 0.85275
z -7.38730 7.63742 0.25011
μ [Debye] 2.99557

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12873968 Eh
Final Single Point Energy -1616.140211
CPCM Dielectric -0.03051954 Eh
Nuclear Repulsion 1168.15075292 Eh
Dispersion correction -0.011471318 Eh

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