GENERAL INFO

Title: tolclofosmethyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397615
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 1.719740
Cl2 C11 1.719800
S3 P4 1.898627
P4 O5 1.647791
P4 O6 1.586279
P4 O7 1.596151
O5 C8 1.354649
O6 C15 1.424571
O7 C16 1.422002
C8 C10 1.389960
C8 C11 1.390036
C9 C14 1.500153
C9 C13 1.388817
C9 C12 1.388552
C10 C12 1.384104
C11 C13 1.383339
C12 H17 1.081890
C13 H18 1.081919
C14 H20 1.089146
C14 H19 1.091509
C14 H21 1.088956
C15 H22 1.087444
C15 H23 1.090319
C15 H24 1.090211
C16 H25 1.090931
C16 H26 1.087730
C16 H27 1.088978

Total SCF energy

Value Units
Total Energy -2235.39091717 Eh
Nuclear Repulsion 1763.82046542 Eh
Electronic Energy -3999.21138259 Eh
One Electron Energy -6589.30923864 Eh
Two Electron Energy 2590.09785605 Eh
Potential Energy -4465.61408834 Eh
Kinetic Energy 2230.22317117 Eh
Virial Ratio 2.00231714
Dispersion correction -0.014582402 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.51441 -3.97251 0.54190
y 1.89223 -1.70101 0.19122
z -2.41189 1.39005 -1.02183
μ [Debye] 2.97984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.39091717 Eh
Final Single Point Energy -2235.40549957
Nuclear Repulsion 1763.82046542 Eh
Dispersion correction -0.014582402 Eh

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