GENERAL INFO

Title: Parathion_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381606
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H14NO5PS
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 1.913089
P2 O4 1.592540
P2 O5 1.587951
P2 O3 1.624756
O3 C9 1.364785
O4 C10 1.445755
O5 C11 1.445846
O6 N8 1.210522
O7 N8 1.210415
N8 C14 1.447368
C9 C13 1.390442
C9 C12 1.390893
C10 C17 1.508374
C10 H19 1.091208
C10 H20 1.087920
C11 C18 1.508165
C11 H22 1.087996
C11 H21 1.091385
C12 C15 1.379118
C12 H23 1.081513
C13 C16 1.382270
C13 H24 1.079991
C14 C15 1.388349
C14 C16 1.386638
C15 H25 1.080016
C16 H26 1.080108
C17 H27 1.089832
C17 H28 1.090563
C17 H29 1.090331
C18 H31 1.090089
C18 H30 1.089622
C18 H32 1.090269

Solvation input

CPCM Dielectric -0.02702827Eh

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 -1560.03794927 Eh
Nuclear Repulsion 1684.56003937 Eh
Electronic Energy -3244.59798864 Eh
One Electron Energy -5490.94763092 Eh
Two Electron Energy 2246.34964228 Eh
Potential Energy -3115.27473094 Eh
Kinetic Energy 1555.23678167 Eh
Virial Ratio 2.00308710
Dispersion correction -0.015701513 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.70747 12.73173 -1.97574
y -0.65392 0.28025 -0.37367
z 8.91636 -7.97239 0.94397
μ [Debye] 5.64615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03794927 Eh
Final Single Point Energy -1560.05365078
CPCM Dielectric -0.02702827 Eh
Nuclear Repulsion 1684.56003937 Eh
Dispersion correction -0.015701513 Eh

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