GENERAL INFO

Title: aclonifen_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375344
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H9ClN2O3
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 1.724417
O2 C7 1.351203
O2 C13 1.370909
O3 N6 1.205604
O4 N6 1.217850
N5 H23 1.002704
N5 H24 1.003356
N5 C8 1.339488
N6 C9 1.442704
C7 C10 1.381482
C7 C11 1.394407
C8 C9 1.416977
C8 C10 1.415971
C9 C12 1.394133
C11 H19 1.080237
C11 C12 1.370475
C12 H20 1.079256
C13 C14 1.386620
C13 C15 1.386668
C14 H21 1.082479
C14 C16 1.387417
C15 H22 1.081845
C15 C17 1.384496
C16 C18 1.385773
C16 H25 1.081882
C17 H26 1.081882
C17 C18 1.387931
C18 H27 1.081275

Total SCF energy

Value Units
Total Energy -1258.05690411 Eh
Nuclear Repulsion 1397.57875647 Eh
Electronic Energy -2655.63566058 Eh
One Electron Energy -4497.15196816 Eh
Two Electron Energy 1841.51630758 Eh
Potential Energy -2512.33181434 Eh
Kinetic Energy 1254.27491023 Eh
Virial Ratio 2.00301528
Dispersion correction -0.012018036 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.00342 -9.74954 1.25388
y 4.14117 -4.66196 -0.52079
z -1.54061 1.28518 -0.25543
μ [Debye] 3.51161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1258.05690411 Eh
Final Single Point Energy -1258.06892214
Nuclear Repulsion 1397.57875647 Eh
Dispersion correction -0.012018036 Eh

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