GENERAL INFO

Title: dimethachlone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397487
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl2NO2
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 C13 1.724007
Cl2 C14 1.724008
O3 C8 1.196440
O4 C9 1.196407
N5 C10 1.413688
N5 C9 1.395156
N5 C8 1.395161
C6 C8 1.511725
C6 H17 1.090459
C6 H16 1.090030
C6 C7 1.521492
C7 C9 1.511716
C7 H19 1.090472
C7 H18 1.090013
C10 C12 1.387638
C10 C11 1.387642
C11 C14 1.383773
C11 H20 1.079452
C12 H21 1.079458
C12 C13 1.383774
C13 C15 1.384682
C14 C15 1.384691
C15 H22 1.080301

Total SCF energy

Value Units
Total Energy -1510.99333207 Eh
Nuclear Repulsion 1149.14881431 Eh
Electronic Energy -2660.14214638 Eh
One Electron Energy -4357.02609892 Eh
Two Electron Energy 1696.88395254 Eh
Potential Energy -3018.30072762 Eh
Kinetic Energy 1507.30739555 Eh
Virial Ratio 2.00244538
Dispersion correction -0.010010606 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.75237 19.35388 -1.39849
y -0.00110 0.00121 0.00011
z -0.00029 0.00037 0.00008
μ [Debye] 3.55468

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.99333207 Eh
Final Single Point Energy -1511.00334267
Nuclear Repulsion 1149.14881431 Eh
Dispersion correction -0.010010606 Eh

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