GENERAL INFO

Title: Parathion-methyl_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381729
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 1.911562
P2 O3 1.624316
P2 O5 1.585534
P2 O4 1.594531
O3 C9 1.372468
O4 C15 1.433741
O5 C16 1.438583
O6 N8 1.209884
O7 N8 1.209812
N8 C12 1.451092
C9 C10 1.387188
C9 C11 1.387194
C10 H17 1.081187
C10 C13 1.381537
C11 C14 1.382526
C11 H18 1.081035
C12 C13 1.387857
C12 C14 1.387295
C13 H19 1.080017
C14 H20 1.080011
C15 H23 1.089462
C15 H21 1.086408
C15 H22 1.089282
C16 H26 1.089061
C16 H25 1.086299
C16 H24 1.088654

Solvation input

CPCM Dielectric -0.02865832Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1481.39298988 Eh
Nuclear Repulsion 1400.27640423 Eh
Electronic Energy -2881.66939411 Eh
One Electron Energy -4818.91482564 Eh
Two Electron Energy 1937.24543153 Eh
Potential Energy -2958.40528668 Eh
Kinetic Energy 1477.01229680 Eh
Virial Ratio 2.00296592
Dispersion correction -0.011201794 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.02454 7.63785 -2.38668
y -0.68362 1.10561 0.42199
z -8.17131 6.02183 -2.14948
μ [Debye] 8.23424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39298988 Eh
Final Single Point Energy -1481.40419168
CPCM Dielectric -0.02865832 Eh
Nuclear Repulsion 1400.27640423 Eh
Dispersion correction -0.011201794 Eh

Report data Creative Commons License
This HTML file Creative Commons License