GENERAL INFO

Title: Chlorpyrifos_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385702
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 1.713434
Cl2 C17 1.713010
Cl3 C18 1.716856
S4 P5 1.908749
P5 O6 1.585636
P5 O7 1.578695
P5 O8 1.656426
O6 C10 1.444337
O7 C11 1.449856
O8 C12 1.336033
N9 C18 1.311756
N9 C12 1.308947
C10 C13 1.505910
C10 H20 1.090720
C10 H19 1.089384
C11 C14 1.506777
C11 H21 1.089404
C11 H22 1.091343
C12 C15 1.395238
C13 H25 1.090422
C13 H23 1.089888
C13 H24 1.090401
C14 H28 1.090198
C14 H26 1.090806
C14 H27 1.089730
C15 C16 1.378530
C16 C17 1.388475
C16 H29 1.081820
C17 C18 1.386472

Solvation input

CPCM Dielectric -0.01711766Eh

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 -2750.38969955 Eh
Nuclear Repulsion 2159.59538605 Eh
Electronic Energy -4909.98508561 Eh
One Electron Energy -8088.54676109 Eh
Two Electron Energy 3178.56167548 Eh
Potential Energy -5494.73583157 Eh
Kinetic Energy 2744.34613202 Eh
Virial Ratio 2.00220219
Dispersion correction -0.016337750 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.20987 -33.14855 0.06132
y -8.57548 9.16961 0.59413
z 12.47520 -10.20732 2.26788
μ [Debye] 5.96107

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38969955 Eh
Final Single Point Energy -2750.4060373
CPCM Dielectric -0.01711766 Eh
Nuclear Repulsion 2159.59538605 Eh
Dispersion correction -0.016337750 Eh

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