GENERAL INFO

Title: Chlorpyrifos_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385721
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 1.711729
Cl2 C17 1.711130
Cl3 C18 1.714066
S4 P5 1.907086
P5 O8 1.658297
P5 O7 1.585292
P5 O6 1.581740
O6 C10 1.438578
O7 C11 1.434669
O8 C12 1.331854
N9 C18 1.311386
N9 C12 1.310634
C10 H20 1.091238
C10 C13 1.507934
C10 H19 1.090054
C11 H22 1.092438
C11 H21 1.088994
C11 C14 1.512587
C12 C15 1.396132
C13 H24 1.089949
C13 H23 1.088492
C13 H25 1.089469
C14 H26 1.090533
C14 H27 1.089218
C14 H28 1.089058
C15 C16 1.379178
C16 C17 1.388086
C16 H29 1.081097
C17 C18 1.388725

Total SCF energy

Value Units
Total Energy -2750.37330877 Eh
Nuclear Repulsion 2175.53189715 Eh
Electronic Energy -4925.90520592 Eh
One Electron Energy -8120.27166779 Eh
Two Electron Energy 3194.36646187 Eh
Potential Energy -5494.77223609 Eh
Kinetic Energy 2744.39892732 Eh
Virial Ratio 2.00217694
Dispersion correction -0.016824806 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.16465 -28.15107 0.01358
y -4.63326 5.13557 0.50231
z 3.91664 -3.51464 0.40200
μ [Debye] 1.63567

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2750.37330877 Eh
Final Single Point Energy -2750.39013358
Nuclear Repulsion 2175.53189715 Eh
Dispersion correction -0.016824806 Eh

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