Title: pretilachlor_CONF386_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/259908
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C17H26ClNO2
Calculation type: Single point
Method:

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 C19 1.786948
O2 C18 1.406024
O2 C11 1.398847
O3 C14 1.211721
N4 C8 1.464525
N4 C5 1.425761
N4 C14 1.361259
C5 C7 1.403276
C5 C6 1.397707
C6 C9 1.507339
C6 C12 1.393140
C7 C10 1.508351
C7 C13 1.388383
C8 C11 1.509570
C8 H23 1.093540
C8 H22 1.092817
C9 C16 1.526831
C9 H24 1.092348
C9 H25 1.089443
C10 C17 1.523148
C10 H26 1.096482
C10 H27 1.088053
C11 H28 1.100730
C11 H29 1.095866
C12 C15 1.380464
C12 H30 1.083145
C13 C15 1.385847
C13 H31 1.081923
C14 C19 1.521024
C15 H32 1.082306
C16 H33 1.090480
C16 H35 1.089930
C16 H34 1.089829
C17 H38 1.089610
C17 H36 1.089589
C17 H37 1.089587
C18 C20 1.522590
C18 H40 1.101283
C18 H39 1.093461
C19 H41 1.086734
C19 H42 1.086713
C20 C21 1.522413
C20 H43 1.093196
C20 H44 1.091996
C21 H46 1.091498
C21 H47 1.091355
C21 H45 1.089369

Total SCF energy

Value Units
Total Energy -1328.96843049 Eh
Nuclear Repulsion 2032.59072319 Eh
Electronic Energy -3361.55915369 Eh
One Electron Energy -5856.26655095 Eh
Two Electron Energy 2494.70739726 Eh
Potential Energy -2653.27275967 Eh
Kinetic Energy 1324.30432918 Eh
Virial Ratio 2.00352193
Dispersion correction -0.030411707 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 21.50812 -21.13897 0.36914
y 22.15789 -20.61549 1.54240
z -15.76184 15.01961 -0.74224
μ [Debye] 4.45082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1328.96843049 Eh
Nuclear Repulsion 2032.59072319 Eh
Dispersion correction -0.030411707 Eh

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