GENERAL INFO

Title: Chlorpyrifos_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385727
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 1.711948
Cl2 C17 1.711438
Cl3 C18 1.714195
S4 P5 1.908302
P5 O6 1.588862
P5 O7 1.582680
P5 O8 1.646055
O6 C10 1.436197
O7 C11 1.438251
O8 C12 1.335904
N9 C12 1.308564
N9 C18 1.311144
C10 H19 1.089909
C10 C13 1.510211
C10 H20 1.092588
C11 H21 1.089636
C11 C14 1.509053
C11 H22 1.092292
C12 C15 1.396563
C13 H23 1.090455
C13 H24 1.089198
C13 H25 1.089549
C14 H28 1.090657
C14 H27 1.088893
C14 H26 1.087982
C15 C16 1.379222
C16 H29 1.081016
C16 C17 1.387704
C17 C18 1.388760

Total SCF energy

Value Units
Total Energy -2750.37180729 Eh
Nuclear Repulsion 2152.43193944 Eh
Electronic Energy -4902.80374673 Eh
One Electron Energy -8074.29913783 Eh
Two Electron Energy 3171.49539110 Eh
Potential Energy -5494.77366559 Eh
Kinetic Energy 2744.40185830 Eh
Virial Ratio 2.00217532
Dispersion correction -0.015768546 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.80595 -33.42020 0.38574
y -14.27472 14.58625 0.31153
z 2.74394 -2.30586 0.43809
μ [Debye] 1.68176

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37180729 Eh
Final Single Point Energy -2750.38757584
Nuclear Repulsion 2152.43193944 Eh
Dispersion correction -0.015768546 Eh

Report data Creative Commons License
This HTML file Creative Commons License