GENERAL INFO

Title: fenpiclonil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397484
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H6Cl2N2
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 C9 1.720457
Cl2 C12 1.719462
N3 C11 1.350038
N3 C8 1.360297
N3 H19 1.004104
N4 C15 1.152268
C5 C7 1.429963
C5 C8 1.369577
C5 C6 1.465226
C6 C10 1.393662
C6 C9 1.398671
C7 C15 1.414305
C7 C11 1.374974
C8 H16 1.075978
C9 C12 1.392478
C10 C13 1.382650
C10 H17 1.081409
C11 H18 1.076277
C12 C14 1.385229
C13 H20 1.081107
C13 C14 1.382939
C14 H21 1.080833

Total SCF energy

Value Units
Total Energy -1452.72284515 Eh
Nuclear Repulsion 1101.68335629 Eh
Electronic Energy -2554.40620144 Eh
One Electron Energy -4180.22337363 Eh
Two Electron Energy 1625.81717219 Eh
Potential Energy -2901.92727211 Eh
Kinetic Energy 1449.20442696 Eh
Virial Ratio 2.00242783
Dispersion correction -0.009209031 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.41914 11.73425 -0.68489
y 4.59142 -6.12196 -1.53054
z -6.01927 4.65255 -1.36672
μ [Debye] 5.49848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.72284515 Eh
Final Single Point Energy -1452.73205418
Nuclear Repulsion 1101.68335629 Eh
Dispersion correction -0.009209031 Eh

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