GENERAL INFO

Title: Chlorpyrifos_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385714
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 1.709811
Cl2 C17 1.711017
Cl3 C18 1.714147
S4 P5 1.909384
P5 O7 1.587005
P5 O6 1.587957
P5 O8 1.648170
O6 C10 1.435243
O7 C11 1.433142
O8 C12 1.335721
N9 C18 1.310987
N9 C12 1.310072
C10 H19 1.089554
C10 H20 1.091973
C10 C13 1.509408
C11 C14 1.511897
C11 H21 1.092342
C11 H22 1.088995
C12 C15 1.395060
C13 H24 1.090012
C13 H23 1.089613
C13 H25 1.089711
C14 H28 1.090349
C14 H27 1.090077
C14 H26 1.089292
C15 C16 1.379993
C16 C17 1.387260
C16 H29 1.081061
C17 C18 1.388982

Total SCF energy

Value Units
Total Energy -2750.37250534 Eh
Nuclear Repulsion 2147.28645317 Eh
Electronic Energy -4897.65895851 Eh
One Electron Energy -8063.89039821 Eh
Two Electron Energy 3166.23143970 Eh
Potential Energy -5494.77265649 Eh
Kinetic Energy 2744.40015115 Eh
Virial Ratio 2.00217620
Dispersion correction -0.015558533 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.61954 -40.24509 0.37445
y -9.65532 9.61617 -0.03914
z 2.36889 -1.93340 0.43549
μ [Debye] 1.46324

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37250534 Eh
Final Single Point Energy -2750.38806387
Nuclear Repulsion 2147.28645317 Eh
Dispersion correction -0.015558533 Eh

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