GENERAL INFO

Title: Chlorpyrifos_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385671
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 1.713193
Cl2 C17 1.712543
Cl3 C18 1.717579
S4 P5 1.912745
P5 O7 1.586127
P5 O6 1.580971
P5 O8 1.648353
O6 C10 1.445550
O7 C11 1.445301
O8 C12 1.345571
N9 C12 1.308600
N9 C18 1.310318
C10 H19 1.089389
C10 H20 1.092168
C10 C13 1.506255
C11 H22 1.091525
C11 H21 1.088350
C11 C14 1.507969
C12 C15 1.394217
C13 H23 1.090320
C13 H25 1.089900
C13 H24 1.090583
C14 H28 1.090269
C14 H27 1.089952
C14 H26 1.090782
C15 C16 1.380395
C16 C17 1.386683
C16 H29 1.081704
C17 C18 1.387955

Solvation input

CPCM Dielectric -0.01818260Eh

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 -2750.38767969 Eh
Nuclear Repulsion 2165.17902269 Eh
Electronic Energy -4915.56670238 Eh
One Electron Energy -8099.70022970 Eh
Two Electron Energy 3184.13352732 Eh
Potential Energy -5494.72981308 Eh
Kinetic Energy 2744.34213339 Eh
Virial Ratio 2.00220291
Dispersion correction -0.016594648 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.18565 -27.12693 -0.94128
y -9.08130 9.87989 0.79859
z -0.71607 0.94064 0.22457
μ [Debye] 3.18911

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.38767969 Eh
Final Single Point Energy -2750.40427434
CPCM Dielectric -0.0181826 Eh
Nuclear Repulsion 2165.17902269 Eh
Dispersion correction -0.016594648 Eh

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