GENERAL INFO

Title: Parathion-methyl_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381742
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 1.911180
P2 O3 1.624393
P2 O5 1.585143
P2 O4 1.595181
O3 C9 1.369165
O4 C15 1.431838
O5 C16 1.436185
O6 N8 1.208739
O7 N8 1.208758
N8 C12 1.452446
C9 C10 1.387494
C9 C11 1.387455
C10 H17 1.081482
C10 C13 1.381710
C11 C14 1.382612
C11 H18 1.081259
C12 C13 1.387746
C12 C14 1.387193
C13 H19 1.080291
C14 H20 1.080258
C15 H23 1.090450
C15 H21 1.087396
C15 H22 1.090311
C16 H26 1.089971
C16 H25 1.086961
C16 H24 1.089338

Solvation input

CPCM Dielectric -0.02415795Eh

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 -1481.39936312 Eh
Nuclear Repulsion 1400.38268030 Eh
Electronic Energy -2881.78204342 Eh
One Electron Energy -4819.11660234 Eh
Two Electron Energy 1937.33455892 Eh
Potential Energy -2958.41427138 Eh
Kinetic Energy 1477.01490827 Eh
Virial Ratio 2.00296846
Dispersion correction -0.011185449 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.96947 7.67192 -2.29756
y -0.63056 1.05459 0.42403
z -8.12577 6.07390 -2.05187
μ [Debye] 7.90362

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39936312 Eh
Final Single Point Energy -1481.41054856
CPCM Dielectric -0.02415795 Eh
Nuclear Repulsion 1400.3826803 Eh
Dispersion correction -0.011185449 Eh

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