GENERAL INFO

Title: Parathion-methyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381744
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 1.912917
P2 O5 1.587174
P2 O3 1.623118
P2 O4 1.590618
O3 C9 1.359317
O4 C15 1.432858
O5 C16 1.431972
O6 N8 1.209236
O7 N8 1.209254
N8 C12 1.448957
C9 C11 1.390540
C9 C10 1.390351
C10 H17 1.080668
C10 C13 1.381916
C11 C14 1.379493
C11 H18 1.081855
C12 C13 1.386321
C12 C14 1.388433
C13 H19 1.080206
C14 H20 1.080384
C15 H22 1.090453
C15 H23 1.086736
C15 H21 1.090281
C16 H24 1.089902
C16 H25 1.090069
C16 H26 1.087148

Solvation input

CPCM Dielectric -0.02258604Eh

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 -1481.40022190 Eh
Nuclear Repulsion 1389.56052317 Eh
Electronic Energy -2870.96074507 Eh
One Electron Energy -4797.54183381 Eh
Two Electron Energy 1926.58108874 Eh
Potential Energy -2958.42351834 Eh
Kinetic Energy 1477.02329644 Eh
Virial Ratio 2.00296334
Dispersion correction -0.010651512 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.81636 9.75316 -3.06319
y 0.49729 0.00114 0.49843
z -2.40384 1.55141 -0.85243
μ [Debye] 8.18057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.4002219 Eh
Final Single Point Energy -1481.41087341
CPCM Dielectric -0.02258604 Eh
Nuclear Repulsion 1389.56052317 Eh
Dispersion correction -0.010651512 Eh

Report data Creative Commons License
This HTML file Creative Commons License