GENERAL INFO

Title: aclonifen_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375345
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 1.726296
O2 C7 1.343676
O2 C13 1.372509
O3 N6 1.218351
O4 N6 1.206936
N5 C8 1.339515
N5 H23 1.002739
N5 H24 1.003103
N6 C9 1.439396
C7 C10 1.381881
C7 C11 1.398718
C8 C10 1.413479
C8 C9 1.418221
C9 C12 1.394348
C11 C12 1.369391
C11 H19 1.080165
C12 H20 1.079375
C13 C14 1.387508
C13 C15 1.384322
C14 C16 1.385415
C14 H21 1.082582
C15 H22 1.081887
C15 C17 1.387165
C16 H25 1.081759
C16 C18 1.387861
C17 H26 1.081768
C17 C18 1.386297
C18 H27 1.081409

Total SCF energy

Value Units
Total Energy -1258.05943424 Eh
Nuclear Repulsion 1371.71059004 Eh
Electronic Energy -2629.77002427 Eh
One Electron Energy -4445.49608107 Eh
Two Electron Energy 1815.72605680 Eh
Potential Energy -2512.33088324 Eh
Kinetic Energy 1254.27144901 Eh
Virial Ratio 2.00302007
Dispersion correction -0.011345335 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.47371 -11.97078 1.50292
y 8.11556 -8.55471 -0.43915
z 0.10296 -0.23980 -0.13684
μ [Debye] 3.99503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1258.05943424 Eh
Final Single Point Energy -1258.07077957
Nuclear Repulsion 1371.71059004 Eh
Dispersion correction -0.011345335 Eh

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