GENERAL INFO

Title: tolclofosmethyl_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397614
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2O3PS
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 C10 1.720619
Cl2 C11 1.718082
S3 P4 1.903164
P4 O7 1.591487
P4 O6 1.599423
P4 O5 1.626482
O5 C8 1.357824
O6 C15 1.422281
O7 C16 1.421725
C8 C10 1.389241
C8 C11 1.391288
C9 C14 1.500545
C9 C13 1.389550
C9 C12 1.388185
C10 C12 1.384996
C11 C13 1.383829
C12 H17 1.081925
C13 H18 1.082023
C14 H21 1.089125
C14 H19 1.091426
C14 H20 1.089079
C15 H23 1.090210
C15 H22 1.086926
C15 H24 1.090142
C16 H27 1.090395
C16 H26 1.086893
C16 H25 1.090622

Total SCF energy

Value Units
Total Energy -2235.38911695 Eh
Nuclear Repulsion 1755.06896978 Eh
Electronic Energy -3990.45808673 Eh
One Electron Energy -6571.74026418 Eh
Two Electron Energy 2581.28217745 Eh
Potential Energy -4465.62666851 Eh
Kinetic Energy 2230.23755156 Eh
Virial Ratio 2.00230987
Dispersion correction -0.013798507 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.48766 -4.51607 0.97159
y 0.05157 -0.15626 -0.10470
z -12.11645 10.77806 -1.33839
μ [Debye] 4.21220

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.38911695 Eh
Final Single Point Energy -2235.40291546
Nuclear Repulsion 1755.06896978 Eh
Dispersion correction -0.013798507 Eh

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