GENERAL INFO

Title: Monolinuron_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285237
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H12ClN2O2
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 O2 1.438455
C1 H17 1.090419
C1 H16 1.089159
C1 H15 1.086019
O2 N3 1.373032
N3 C4 1.454716
N3 C5 1.321831
C4 H19 1.088734
C4 H18 1.087295
C4 H20 1.084949
C5 N7 1.322882
C5 O6 1.305289
O6 H26 0.968271
N7 C8 1.437031
N7 H21 1.008631
C8 C9 1.388791
C8 C14 1.388663
C9 C10 1.383977
C9 H22 1.082882
C10 C11 1.388622
C10 H23 1.080960
C11 Cl12 1.715855
C11 C13 1.389483
C13 C14 1.383024
C13 H24 1.080988
C14 H25 1.082581

Total SCF energy

Value Units
Total Energy -1070.12542625 Eh
Nuclear Repulsion 969.77352800 Eh
Electronic Energy -2039.89895425 Eh
One Electron Energy -3372.77411913 Eh
Two Electron Energy 1332.87516488 Eh
Potential Energy -2136.51373299 Eh
Kinetic Energy 1066.38830674 Eh
Virial Ratio 2.00350446
Dispersion correction -0.010221800 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -27.19459 23.98934 -3.20525
y -0.94336 0.95083 0.00747
z 1.24092 -1.04922 0.19170
μ [Debye] 8.16168

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1070.12542625 Eh
Final Single Point Energy -1070.1378674
Nuclear Repulsion 969.773528 Eh
Zero point vibrational energy 0.2098515 Eh
Dispersion correction -0.010221800 Eh
Total enthalpy -1069.91282254 Eh
Final Gibbs free energy -1069.96869027 Eh

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