GENERAL INFO

Title: Trichlorfon_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389980
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H8Cl3O4P
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 1.769767
Cl2 C10 1.763766
Cl3 C10 1.771323
P4 O5 1.591999
P4 C9 1.874217
P4 O8 1.472717
P4 O6 1.604759
O5 C11 1.423866
O6 C12 1.424803
O7 H14 0.962908
O7 C9 1.384848
C9 H13 1.094604
C9 C10 1.537747
C11 H16 1.089334
C11 H17 1.088693
C11 H15 1.087034
C12 H20 1.087291
C12 H18 1.090639
C12 H19 1.089884

Total SCF energy

Value Units
Total Energy -2180.25696715 Eh
Nuclear Repulsion 1354.17767318 Eh
Electronic Energy -3534.43464033 Eh
One Electron Energy -5703.75188967 Eh
Two Electron Energy 2169.31724934 Eh
Potential Energy -4355.97304793 Eh
Kinetic Energy 2175.71608078 Eh
Virial Ratio 2.00208708
Dispersion correction -0.009864945 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.66763 19.16575 -0.50188
y -6.67800 6.49607 -0.18192
z 0.46640 0.24632 0.71272
μ [Debye] 2.26341

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.25696715 Eh
Final Single Point Energy -2180.2668321
Nuclear Repulsion 1354.17767318 Eh
Dispersion correction -0.009864945 Eh

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