GENERAL INFO

Title: Chlorpyrifos_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385683
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 1.714096
Cl2 C17 1.713373
Cl3 C18 1.718001
S4 P5 1.909702
P5 O6 1.585999
P5 O7 1.580372
P5 O8 1.655787
O6 C10 1.444356
O7 C11 1.450565
O8 C12 1.337750
N9 C18 1.311576
N9 C12 1.309377
C10 H19 1.088865
C10 H20 1.089759
C10 C13 1.506253
C11 H22 1.088960
C11 H21 1.090635
C11 C14 1.506728
C12 C15 1.395514
C13 H24 1.090368
C13 H25 1.091045
C13 H23 1.090134
C14 H27 1.089963
C14 H28 1.089279
C14 H26 1.090711
C15 C16 1.379138
C16 C17 1.387870
C16 H29 1.081852
C17 C18 1.386722

Solvation input

CPCM Dielectric -0.01647966Eh

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 -2750.38941745 Eh
Nuclear Repulsion 2154.24693532 Eh
Electronic Energy -4904.63635278 Eh
One Electron Energy -8077.98492610 Eh
Two Electron Energy 3173.34857332 Eh
Potential Energy -5494.72204142 Eh
Kinetic Energy 2744.33262397 Eh
Virial Ratio 2.00220702
Dispersion correction -0.015973238 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.91006 -33.83128 0.07878
y -6.81613 7.68785 0.87172
z 8.15993 -6.13499 2.02494
μ [Debye] 5.60724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38941745 Eh
Final Single Point Energy -2750.40539069
CPCM Dielectric -0.01647966 Eh
Nuclear Repulsion 2154.24693532 Eh
Dispersion correction -0.015973238 Eh

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