GENERAL INFO

Title: Chlorpyrifos_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385680
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 1.713057
Cl2 C17 1.712948
Cl3 C18 1.717423
S4 P5 1.912508
P5 O6 1.587145
P5 O7 1.582882
P5 O8 1.639803
O6 C10 1.442485
O7 C11 1.444375
O8 C12 1.343582
N9 C18 1.311575
N9 C12 1.307548
C10 H19 1.090724
C10 C13 1.505092
C10 H20 1.092041
C11 H21 1.091540
C11 H22 1.088380
C11 C14 1.507967
C12 C15 1.395562
C13 H25 1.090049
C13 H24 1.090125
C13 H23 1.090247
C14 H26 1.090698
C14 H28 1.090631
C14 H27 1.089985
C15 C16 1.378653
C16 C17 1.387249
C16 H29 1.081661
C17 C18 1.386832

Solvation input

CPCM Dielectric -0.01831678Eh

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 -2750.38893657 Eh
Nuclear Repulsion 2136.34627288 Eh
Electronic Energy -4886.73520945 Eh
One Electron Energy -8042.38737869 Eh
Two Electron Energy 3155.65216925 Eh
Potential Energy -5494.74131752 Eh
Kinetic Energy 2744.35238095 Eh
Virial Ratio 2.00219963
Dispersion correction -0.014838039 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.19735 -32.81451 -0.61716
y -17.91241 17.26168 -0.65073
z 3.25604 -2.88152 0.37453
μ [Debye] 2.47040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38893657 Eh
Final Single Point Energy -2750.40377461
CPCM Dielectric -0.01831678 Eh
Nuclear Repulsion 2136.34627288 Eh
Dispersion correction -0.014838039 Eh

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