GENERAL INFO

Title: Chlorpyrifos_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385701
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl3NO3PS
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
Cl1 C15 1.713926
Cl2 C17 1.713287
Cl3 C18 1.717167
S4 P5 1.912484
P5 O8 1.650826
P5 O7 1.584828
P5 O6 1.581836
O6 C10 1.444669
O7 C11 1.443598
O8 C12 1.337572
N9 C18 1.311555
N9 C12 1.309261
C10 H20 1.091049
C10 C13 1.505436
C10 H19 1.090789
C11 H22 1.091821
C11 H21 1.088503
C11 C14 1.509115
C12 C15 1.394802
C13 H24 1.090485
C13 H23 1.090271
C13 H25 1.090418
C14 H26 1.090848
C14 H27 1.090186
C14 H28 1.089841
C15 C16 1.378796
C16 H29 1.081853
C16 C17 1.388312
C17 C18 1.386675

Solvation input

CPCM Dielectric -0.01485757Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
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 -2750.39000987 Eh
Nuclear Repulsion 2164.34133131 Eh
Electronic Energy -4914.73134118 Eh
One Electron Energy -8098.45703202 Eh
Two Electron Energy 3183.72569084 Eh
Potential Energy -5494.74514585 Eh
Kinetic Energy 2744.35513598 Eh
Virial Ratio 2.00219901
Dispersion correction -0.016180771 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.38333 -29.23553 0.14781
y -5.46881 6.15799 0.68918
z 4.25579 -3.57496 0.68083
μ [Debye] 2.49090

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.39000987 Eh
Final Single Point Energy -2750.40619064
CPCM Dielectric -0.01485757 Eh
Nuclear Repulsion 2164.34133131 Eh
Dispersion correction -0.016180771 Eh

Report data Creative Commons License
This HTML file Creative Commons License