GENERAL INFO

Title: Chlorpyrifos_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385641
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 1.712298
Cl2 C17 1.711667
Cl3 C18 1.716540
S4 P5 1.910654
P5 O8 1.640733
P5 O6 1.583917
P5 O7 1.589198
O6 C10 1.452550
O7 C11 1.443086
O8 C12 1.351683
N9 C12 1.309916
N9 C18 1.311376
C10 C13 1.506572
C10 H19 1.089019
C10 H20 1.090800
C11 H22 1.087979
C11 C14 1.507848
C11 H21 1.091402
C12 C15 1.390858
C13 H25 1.090123
C13 H24 1.089725
C13 H23 1.089556
C14 H28 1.089956
C14 H27 1.089793
C14 H26 1.090153
C15 C16 1.381045
C16 C17 1.384531
C16 H29 1.081497
C17 C18 1.389439

Solvation input

CPCM Dielectric -0.02114132Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2750.37666704 Eh
Nuclear Repulsion 2156.11856632 Eh
Electronic Energy -4906.49523336 Eh
One Electron Energy -8082.27396939 Eh
Two Electron Energy 3175.77873603 Eh
Potential Energy -5494.73293707 Eh
Kinetic Energy 2744.35627003 Eh
Virial Ratio 2.00219374
Dispersion correction -0.015708849 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 41.30993 -39.97924 1.33069
y -7.33008 8.32116 0.99108
z 7.53201 -6.08514 1.44686
μ [Debye] 5.59565

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37666704 Eh
Final Single Point Energy -2750.39237588
CPCM Dielectric -0.02114132 Eh
Nuclear Repulsion 2156.11856632 Eh
Dispersion correction -0.015708849 Eh

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