GENERAL INFO

Title: tolclofosmethyl_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397613
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 1.720152
Cl2 C11 1.720409
S3 P4 1.903495
P4 O6 1.591271
P4 O5 1.636053
P4 O7 1.595295
O5 C8 1.356595
O6 C15 1.423430
O7 C16 1.421745
C8 C10 1.388270
C8 C11 1.392287
C9 C13 1.390591
C9 C14 1.500477
C9 C12 1.387497
C10 C12 1.386278
C11 C13 1.382119
C12 H17 1.081916
C13 H18 1.082190
C14 H20 1.088821
C14 H19 1.091507
C14 H21 1.089691
C15 H23 1.086937
C15 H22 1.089466
C15 H24 1.090210
C16 H26 1.090853
C16 H25 1.090444
C16 H27 1.087088

Total SCF energy

Value Units
Total Energy -2235.38876757 Eh
Nuclear Repulsion 1760.21520070 Eh
Electronic Energy -3995.60396827 Eh
One Electron Energy -6581.96700928 Eh
Two Electron Energy 2586.36304101 Eh
Potential Energy -4465.61801780 Eh
Kinetic Energy 2230.22925024 Eh
Virial Ratio 2.00231345
Dispersion correction -0.014126594 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.31536 -6.14937 1.16598
y -8.70346 7.75446 -0.94899
z 5.75718 -5.30604 0.45114
μ [Debye] 3.98960

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.38876757 Eh
Final Single Point Energy -2235.40289416
Nuclear Repulsion 1760.2152007 Eh
Dispersion correction -0.014126594 Eh

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