GENERAL INFO

Title: METOBROMURON_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285876
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H12BrN2O2
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
Br1 C12 1.877600
O2 C14 1.440733
O2 N5 1.379188
O3 C9 1.297609
O3 H25 0.970020
N4 C6 1.443834
N4 C9 1.317670
N4 H15 1.006486
N5 C13 1.454744
N5 C9 1.335210
C6 C8 1.384181
C6 C7 1.384118
C7 C10 1.384142
C7 H16 1.082401
C8 C11 1.383774
C8 H17 1.082355
C10 C12 1.387832
C10 H26 1.080895
C11 C12 1.388098
C11 H18 1.080885
C13 H20 1.090465
C13 H21 1.089238
C13 H19 1.085667
C14 H24 1.089957
C14 H23 1.089421
C14 H22 1.086122

Total SCF energy

Value Units
Total Energy -3184.12259063 Eh
Nuclear Repulsion 1144.36506051 Eh
Electronic Energy -4328.48765114 Eh
One Electron Energy -6667.33237147 Eh
Two Electron Energy 2338.84472034 Eh
Potential Energy -6361.56146665 Eh
Kinetic Energy 3177.43887602 Eh
Virial Ratio 2.00210349
Dispersion correction -0.009993032 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 70.00158 -63.95589 6.04568
y 5.14619 -4.59230 0.55389
z -4.47622 3.84296 -0.63326
μ [Debye] 15.51499

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3184.12259063 Eh
Nuclear Repulsion 1144.36506051 Eh
Zero point vibrational energy 0.2091951 Eh
Dispersion correction -0.009993032 Eh

Report data Creative Commons License
This HTML file Creative Commons License