GENERAL INFO

Title: Chlorpyrifos_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385685
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 1.713392
Cl2 C17 1.713021
Cl3 C18 1.717583
S4 P5 1.912653
P5 O6 1.583310
P5 O7 1.583987
P5 O8 1.648242
O6 C10 1.443849
O7 C11 1.444336
O8 C12 1.341090
N9 C12 1.308288
N9 C18 1.311819
C10 H19 1.091608
C10 H20 1.088476
C10 C13 1.508463
C11 H22 1.091595
C11 H21 1.088411
C11 C14 1.508737
C12 C15 1.395848
C13 H23 1.090431
C13 H24 1.090729
C13 H25 1.090230
C14 H26 1.090794
C14 H27 1.090460
C14 H28 1.090368
C15 C16 1.378633
C16 C17 1.387624
C16 H29 1.081822
C17 C18 1.386693

Solvation input

CPCM Dielectric -0.01849828Eh

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 -2750.38862059 Eh
Nuclear Repulsion 2173.42624825 Eh
Electronic Energy -4923.81486884 Eh
One Electron Energy -8116.38768106 Eh
Two Electron Energy 3192.57281222 Eh
Potential Energy -5494.73765992 Eh
Kinetic Energy 2744.34903933 Eh
Virial Ratio 2.00220073
Dispersion correction -0.016432306 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.60042 -24.47023 -0.86982
y -6.35251 6.73459 0.38208
z -3.37035 3.32608 -0.04427
μ [Debye] 2.41742

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38862059 Eh
Final Single Point Energy -2750.40505289
CPCM Dielectric -0.01849828 Eh
Nuclear Repulsion 2173.42624825 Eh
Dispersion correction -0.016432306 Eh

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