GENERAL INFO

Title: propachlor_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/366280
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H14ClNO
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 C11 1.765447
O2 C8 1.205815
N3 C4 1.475895
N3 C8 1.364242
N3 C5 1.420144
C4 C7 1.523792
C4 C6 1.523733
C4 H15 1.092086
C5 C10 1.390218
C5 C9 1.390320
C6 H17 1.090518
C6 H16 1.090369
C6 H18 1.086587
C7 H19 1.090707
C7 H21 1.090605
C7 H20 1.087220
C8 C11 1.530548
C9 H22 1.083013
C9 C12 1.386565
C10 C13 1.386359
C10 H23 1.082742
C11 H25 1.089565
C11 H24 1.088969
C12 C14 1.386953
C12 H26 1.081850
C13 H27 1.081832
C13 C14 1.387288
C14 H28 1.081717

Total SCF energy

Value Units
Total Energy -1017.84791068 Eh
Nuclear Repulsion 997.38744194 Eh
Electronic Energy -2015.23535263 Eh
One Electron Energy -3371.64704263 Eh
Two Electron Energy 1356.41169000 Eh
Potential Energy -2032.54306048 Eh
Kinetic Energy 1014.69514979 Eh
Virial Ratio 2.00310710
Dispersion correction -0.013018262 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.54561 4.56999 -1.97562
y -18.66103 17.77872 -0.88231
z -1.16729 1.19103 0.02374
μ [Debye] 5.49999

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1017.84791068 Eh
Final Single Point Energy -1017.86092895
Nuclear Repulsion 997.38744194 Eh
Dispersion correction -0.013018262 Eh

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