GENERAL INFO

Title: Isoproturon_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285281
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H19N2O
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 C2 1.529765
C1 H17 1.091728
C1 H18 1.090599
C1 H16 1.089974
C2 C3 1.530215
C2 C4 1.513027
C2 H19 1.093014
C3 H20 1.091776
C3 H22 1.090277
C3 H21 1.090012
C4 C15 1.394990
C4 C5 1.391101
C5 C6 1.386173
C5 H23 1.083018
C6 C7 1.383682
C6 H24 1.083490
C7 N8 1.436741
C7 C14 1.386077
N8 C9 1.323319
N8 H25 1.009329
C9 O10 1.320084
C9 N11 1.318579
O10 H34 0.961476
N11 C12 1.463709
N11 C13 1.462342
C12 H28 1.089310
C12 H27 1.088216
C12 H26 1.084541
C13 H29 1.091495
C13 H30 1.088216
C13 H31 1.087650
C14 C15 1.382678
C14 H32 1.083092
C15 H33 1.082645

Total SCF energy

Value Units
Total Energy -653.29852343 Eh
Nuclear Repulsion 1003.71074700 Eh
Electronic Energy -1657.00927044 Eh
One Electron Energy -2859.99924808 Eh
Two Electron Energy 1202.98997764 Eh
Potential Energy -1303.08283529 Eh
Kinetic Energy 649.78431185 Eh
Virial Ratio 2.00540827
Dispersion correction -0.014326457 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.84719 13.36978 3.52259
y 8.33133 -7.80564 0.52568
z -1.43002 1.17826 -0.25176
μ [Debye] 9.07544

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -653.29852343 Eh
Nuclear Repulsion 1003.710747 Eh
Zero point vibrational energy 0.30116229 Eh
Dispersion correction -0.014326457 Eh

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