GENERAL INFO

Title: Diuron_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285366
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H11Cl2N2O
Calculation type: Geometry optimization Minimum
Method: ( 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 1.464431
C1 H15 1.088842
C1 H17 1.088816
C1 H16 1.083248
N2 C3 1.459368
N2 C4 1.312508
C3 H19 1.091376
C3 H20 1.091276
C3 H18 1.085224
C4 N6 1.333610
C4 O5 1.308265
O5 H25 0.967295
N6 C7 1.437720
N6 H21 1.005833
C7 C8 1.387843
C7 C14 1.386150
C8 C9 1.381922
C8 H22 1.082096
C9 C10 1.389939
C9 H23 1.081013
C10 Cl11 1.707981
C10 C12 1.397379
C12 Cl13 1.710276
C12 C14 1.387424
C14 H24 1.081995

Total SCF energy

Value Units
Total Energy -1454.56093590 Eh
Nuclear Repulsion 1070.74050446 Eh
Electronic Energy -2525.30144036 Eh
One Electron Energy -4105.36301930 Eh
Two Electron Energy 1580.06157893 Eh
Potential Energy -2904.98820646 Eh
Kinetic Energy 1450.42727056 Eh
Virial Ratio 2.00284996
Dispersion correction -0.010050411 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -38.99869 34.27430 -4.72440
y -4.26860 3.72303 -0.54557
z -2.25898 1.72581 -0.53318
μ [Debye] 12.16400

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.5609359 Eh
Nuclear Repulsion 1070.74050446 Eh
Zero point vibrational energy 0.19632548 Eh
Dispersion correction -0.010050411 Eh

Report data Creative Commons License
This HTML file Creative Commons License