GENERAL INFO

Title: Dimethoate_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385038
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 1.823132
S1 P3 2.079024
S2 P3 1.920810
P3 O4 1.603647
P3 O5 1.597505
O4 C10 1.429501
O5 C11 1.435004
O6 C9 1.222991
N7 H15 1.007839
N7 C12 1.442666
N7 C9 1.334161
C8 C9 1.519061
C8 H14 1.088040
C8 H13 1.093906
C10 H16 1.091209
C10 H17 1.090298
C10 H18 1.087794
C11 H21 1.087070
C11 H20 1.090984
C11 H19 1.089862
C12 H22 1.092574
C12 H23 1.087265
C12 H24 1.089373

Solvation input

CPCM Dielectric -0.02975577Eh

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 -1616.12794983 Eh
Nuclear Repulsion 1166.72431921 Eh
Electronic Energy -2782.85226903 Eh
One Electron Energy -4546.96502259 Eh
Two Electron Energy 1764.11275356 Eh
Potential Energy -3228.09256265 Eh
Kinetic Energy 1611.96461283 Eh
Virial Ratio 2.00258277
Dispersion correction -0.011336415 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.22046 -3.84938 0.37108
y -6.20509 6.52321 0.31812
z -10.52372 9.40354 -1.12018
μ [Debye] 3.10651

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12794983 Eh
Final Single Point Energy -1616.13928624
CPCM Dielectric -0.02975577 Eh
Nuclear Repulsion 1166.72431921 Eh
Dispersion correction -0.011336415 Eh

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