GENERAL INFO

Title: Parathion-methyl_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381739
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10NO5PS
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 P2 1.910821
P2 O5 1.594122
P2 O3 1.632630
P2 O4 1.581137
O3 C9 1.367766
O4 C15 1.436367
O5 C16 1.432012
O6 N8 1.208757
O7 N8 1.208627
N8 C12 1.452086
C9 C11 1.387720
C9 C10 1.387913
C10 H17 1.081872
C10 C13 1.382534
C11 C14 1.381694
C11 H18 1.081291
C12 C14 1.387592
C12 C13 1.387404
C13 H19 1.080296
C14 H20 1.080339
C15 H22 1.089384
C15 H21 1.089985
C15 H23 1.087004
C16 H25 1.089720
C16 H24 1.087399
C16 H26 1.089423

Solvation input

CPCM Dielectric -0.02422259Eh

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 -1481.39805600 Eh
Nuclear Repulsion 1405.94425805 Eh
Electronic Energy -2887.34231405 Eh
One Electron Energy -4830.13854780 Eh
Two Electron Energy 1942.79623375 Eh
Potential Energy -2958.41399158 Eh
Kinetic Energy 1477.01593557 Eh
Virial Ratio 2.00296687
Dispersion correction -0.011525180 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.98426 6.88603 -2.09823
y 2.85204 -2.66072 0.19133
z -7.27908 5.22759 -2.05149
μ [Debye] 7.47470

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.398056 Eh
Final Single Point Energy -1481.40958118
CPCM Dielectric -0.02422259 Eh
Nuclear Repulsion 1405.94425805 Eh
Dispersion correction -0.011525180 Eh

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