GENERAL INFO

Title: Chlorpyrifos_CONF87_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385711
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 1.709662
Cl2 C17 1.710672
Cl3 C18 1.715528
S4 P5 1.901366
P5 O7 1.592433
P5 O8 1.638077
P5 O6 1.591796
O6 C10 1.434159
O7 C11 1.436423
O8 C12 1.347666
N9 C12 1.310211
N9 C18 1.309891
C10 H20 1.092347
C10 C13 1.511486
C10 H19 1.089039
C11 H21 1.092368
C11 H22 1.092259
C11 C14 1.508084
C12 C15 1.393652
C13 H25 1.089898
C13 H24 1.090305
C13 H23 1.089310
C14 H26 1.089908
C14 H28 1.089734
C14 H27 1.089119
C15 C16 1.381697
C16 H29 1.081030
C16 C17 1.385835
C17 C18 1.390930

Total SCF energy

Value Units
Total Energy -2750.37071606 Eh
Nuclear Repulsion 2168.47066900 Eh
Electronic Energy -4918.84138506 Eh
One Electron Energy -8106.04106755 Eh
Two Electron Energy 3187.19968249 Eh
Potential Energy -5494.76250663 Eh
Kinetic Energy 2744.39179057 Eh
Virial Ratio 2.00217860
Dispersion correction -0.016166320 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.79385 -30.30147 -0.50762
y -10.28171 9.86594 -0.41576
z 9.66756 -8.78928 0.87828
μ [Debye] 2.78663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37071606 Eh
Final Single Point Energy -2750.38688238
Nuclear Repulsion 2168.470669 Eh
Dispersion correction -0.016166320 Eh

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