GENERAL INFO

Title: Chlortoluron_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285406
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H14ClN2O
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.462610
C1 H16 1.091977
C1 H17 1.091725
C1 H15 1.084404
N2 C3 1.461298
N2 C4 1.323633
C3 H19 1.091426
C3 H20 1.091058
C3 H18 1.084373
C4 N6 1.322023
C4 O5 1.308816
O5 H28 0.961086
N6 C7 1.442543
N6 H21 1.005622
C7 C14 1.382701
C7 C8 1.382018
C8 C9 1.384456
C8 H22 1.082113
C9 C10 1.391941
C9 H23 1.082346
C10 C11 1.497484
C10 C12 1.397166
C11 H25 1.090583
C11 H26 1.090575
C11 H24 1.087561
C12 Cl13 1.724867
C12 C14 1.384301
C14 H27 1.081584

Total SCF energy

Value Units
Total Energy -1034.27235929 Eh
Nuclear Repulsion 973.16567882 Eh
Electronic Energy -2007.43803811 Eh
One Electron Energy -3329.51395654 Eh
Two Electron Energy 1322.07591843 Eh
Potential Energy -2064.84310242 Eh
Kinetic Energy 1030.57074313 Eh
Virial Ratio 2.00359181
Dispersion correction -0.010678275 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 19.19849 -14.45782 4.74067
y 7.05812 -6.69285 0.36526
z -2.91740 2.68040 -0.23700
μ [Debye] 12.10054

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.27235929 Eh
Final Single Point Energy -1034.2855218
Nuclear Repulsion 973.16567882 Eh
Zero point vibrational energy 0.2335447 Eh
Dispersion correction -0.010678275 Eh
Total enthalpy -1034.03592167 Eh
Final Gibbs free energy -1034.09371285 Eh

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