GENERAL INFO

Title: Parathion-methyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381737
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 1.908506
P2 O3 1.634289
P2 O5 1.583982
P2 O4 1.587602
O3 C9 1.357406
O4 C15 1.432210
O5 C16 1.437737
O6 N8 1.209301
O7 N8 1.209185
N8 C12 1.448974
C9 C10 1.391091
C9 C11 1.390700
C10 C13 1.379174
C10 H17 1.081931
C11 H18 1.081053
C11 C14 1.382589
C12 C14 1.386573
C12 C13 1.388572
C13 H19 1.080341
C14 H20 1.080349
C15 H22 1.090244
C15 H23 1.086996
C15 H21 1.090527
C16 H26 1.086783
C16 H25 1.089921
C16 H24 1.089024

Solvation input

CPCM Dielectric -0.02475375Eh

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 -1481.40025350 Eh
Nuclear Repulsion 1394.04625362 Eh
Electronic Energy -2875.44650712 Eh
One Electron Energy -4806.26230310 Eh
Two Electron Energy 1930.81579598 Eh
Potential Energy -2958.40670412 Eh
Kinetic Energy 1477.00645062 Eh
Virial Ratio 2.00297480
Dispersion correction -0.011121891 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.95368 7.45515 -2.49854
y -0.01716 -0.03011 -0.04727
z -8.00395 5.73564 -2.26832
μ [Debye] 8.57840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.4002535 Eh
Final Single Point Energy -1481.41137539
CPCM Dielectric -0.02475375 Eh
Nuclear Repulsion 1394.04625362 Eh
Dispersion correction -0.011121891 Eh

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