GENERAL INFO

Title: Dimethoate_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385036
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 2.083763
S1 C8 1.820156
S2 P3 1.919421
P3 O5 1.598639
P3 O4 1.598359
O4 C10 1.430681
O5 C11 1.429752
O6 C9 1.221668
N7 C9 1.335925
N7 H15 1.006599
N7 C12 1.443545
C8 C9 1.516629
C8 H14 1.088991
C8 H13 1.092536
C10 H17 1.090287
C10 H16 1.091427
C10 H18 1.087027
C11 H19 1.087074
C11 H20 1.089853
C11 H21 1.091147
C12 H24 1.086514
C12 H23 1.091473
C12 H22 1.088692

Solvation input

CPCM Dielectric -0.03301222Eh

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 -1616.13013660 Eh
Nuclear Repulsion 1174.54585059 Eh
Electronic Energy -2790.67598718 Eh
One Electron Energy -4563.16366717 Eh
Two Electron Energy 1772.48767999 Eh
Potential Energy -3228.10920860 Eh
Kinetic Energy 1611.97907200 Eh
Virial Ratio 2.00257514
Dispersion correction -0.011419491 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.05606 -9.63143 2.42463
y -1.27747 2.87655 1.59909
z 7.24698 -6.04185 1.20513
μ [Debye] 7.99283

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.1301366 Eh
Final Single Point Energy -1616.14155609
CPCM Dielectric -0.03301222 Eh
Nuclear Repulsion 1174.54585059 Eh
Dispersion correction -0.011419491 Eh

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