GENERAL INFO

Title: Chlorpyrifos_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385692
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 1.713889
Cl2 C17 1.713109
Cl3 C18 1.717195
S4 P5 1.911021
P5 O8 1.643086
P5 O6 1.582292
P5 O7 1.588116
O6 C10 1.445488
O7 C11 1.445340
O8 C12 1.337869
N9 C12 1.307268
N9 C18 1.311970
C10 H19 1.090815
C10 C13 1.508850
C10 H20 1.088744
C11 H22 1.091314
C11 H21 1.089319
C11 C14 1.506553
C12 C15 1.395228
C13 H24 1.090946
C13 H23 1.089225
C13 H25 1.090089
C14 H26 1.090897
C14 H28 1.090102
C14 H27 1.088959
C15 C16 1.378433
C16 C17 1.387862
C16 H29 1.081857
C17 C18 1.387058

Solvation input

CPCM Dielectric -0.01750902Eh

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 -2750.38695879 Eh
Nuclear Repulsion 2161.57195912 Eh
Electronic Energy -4911.95891791 Eh
One Electron Energy -8092.79797059 Eh
Two Electron Energy 3180.83905269 Eh
Potential Energy -5494.72026847 Eh
Kinetic Energy 2744.33330968 Eh
Virial Ratio 2.00220587
Dispersion correction -0.016472222 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.26867 -33.63230 0.63638
y -0.82054 2.59446 1.77392
z 4.39771 -3.06946 1.32825
μ [Debye] 5.86049

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38695879 Eh
Final Single Point Energy -2750.40343101
CPCM Dielectric -0.01750902 Eh
Nuclear Repulsion 2161.57195912 Eh
Dispersion correction -0.016472222 Eh

Report data Creative Commons License
This HTML file Creative Commons License