GENERAL INFO

Title: Chlorpyrifos_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385643
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 1.712913
Cl2 C17 1.711388
Cl3 C18 1.716041
S4 P5 1.911903
P5 O7 1.578708
P5 O6 1.586845
P5 O8 1.647931
O6 C10 1.447052
O7 C11 1.451312
O8 C12 1.351144
N9 C12 1.309785
N9 C18 1.310703
C10 H20 1.090683
C10 H19 1.088034
C10 C13 1.508600
C11 H22 1.090725
C11 C14 1.506199
C11 H21 1.088868
C12 C15 1.390598
C13 H23 1.089725
C13 H25 1.088452
C13 H24 1.090422
C14 H28 1.089827
C14 H26 1.090212
C14 H27 1.089505
C15 C16 1.381435
C16 H29 1.081720
C16 C17 1.384951
C17 C18 1.389381

Solvation input

CPCM Dielectric -0.02094078Eh

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 -2750.37628954 Eh
Nuclear Repulsion 2164.72634993 Eh
Electronic Energy -4915.10263947 Eh
One Electron Energy -8099.20889901 Eh
Two Electron Energy 3184.10625954 Eh
Potential Energy -5494.71340784 Eh
Kinetic Energy 2744.33711830 Eh
Virial Ratio 2.00220059
Dispersion correction -0.016207092 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.42966 -36.84107 0.58859
y -8.22278 9.03002 0.80724
z 7.27980 -5.42349 1.85631
μ [Debye] 5.35830

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37628954 Eh
Final Single Point Energy -2750.39249663
CPCM Dielectric -0.02094078 Eh
Nuclear Repulsion 2164.72634993 Eh
Dispersion correction -0.016207092 Eh

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