GENERAL INFO

Title: Chlorpyrifos_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385718
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 1.710927
Cl2 C17 1.710406
Cl3 C18 1.714619
S4 P5 1.912108
P5 O8 1.638609
P5 O6 1.585069
P5 O7 1.587839
O6 C10 1.433423
O7 C11 1.438833
O8 C12 1.346526
N9 C12 1.309390
N9 C18 1.309592
C10 H20 1.092356
C10 H19 1.089001
C10 C13 1.511565
C11 H22 1.089655
C11 C14 1.510394
C11 H21 1.093307
C12 C15 1.391878
C13 H25 1.089258
C13 H24 1.090061
C13 H23 1.090309
C14 H26 1.090327
C14 H27 1.089653
C14 H28 1.088975
C15 C16 1.381171
C16 H29 1.080872
C16 C17 1.384916
C17 C18 1.392420

Total SCF energy

Value Units
Total Energy -2750.37059770 Eh
Nuclear Repulsion 2161.16719700 Eh
Electronic Energy -4911.53779470 Eh
One Electron Energy -8091.67221290 Eh
Two Electron Energy 3180.13441821 Eh
Potential Energy -5494.76671074 Eh
Kinetic Energy 2744.39611304 Eh
Virial Ratio 2.00217698
Dispersion correction -0.015769839 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.26664 -39.82541 0.44123
y -11.31375 11.07358 -0.24017
z 2.00904 -1.51366 0.49537
μ [Debye] 1.79329

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.3705977 Eh
Final Single Point Energy -2750.38636754
Nuclear Repulsion 2161.167197 Eh
Dispersion correction -0.015769839 Eh

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