GENERAL INFO

Title: Parathion-methyl_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381736
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 1.914425
P2 O5 1.588249
P2 O3 1.623255
P2 O4 1.589767
O3 C9 1.368784
O4 C15 1.433166
O5 C16 1.432296
O6 N8 1.208594
O7 N8 1.208724
N8 C12 1.452067
C9 C11 1.387038
C9 C10 1.387492
C10 C13 1.382150
C10 H17 1.081630
C11 C14 1.381951
C11 H18 1.081411
C12 C14 1.387542
C12 C13 1.387309
C13 H19 1.080282
C14 H20 1.080316
C15 H22 1.090417
C15 H23 1.086982
C15 H21 1.090379
C16 H25 1.090741
C16 H26 1.090340
C16 H24 1.087300

Solvation input

CPCM Dielectric -0.02235150Eh

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 -1481.40051152 Eh
Nuclear Repulsion 1396.61597394 Eh
Electronic Energy -2878.01648546 Eh
One Electron Energy -4811.79855735 Eh
Two Electron Energy 1933.78207189 Eh
Potential Energy -2958.42034252 Eh
Kinetic Energy 1477.01983099 Eh
Virial Ratio 2.00296589
Dispersion correction -0.010859212 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.20509 9.41725 -2.78784
y 0.04928 0.30879 0.35807
z -1.96578 1.03842 -0.92736
μ [Debye] 7.52315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.40051152 Eh
Final Single Point Energy -1481.41137074
CPCM Dielectric -0.0223515 Eh
Nuclear Repulsion 1396.61597394 Eh
Dispersion correction -0.010859212 Eh

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