GENERAL INFO

Title: METOBROMURON_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285878
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H12BrN2O2
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
Br1 C12 1.875201
O2 C14 1.438420
O2 N5 1.373016
O3 C9 1.305257
O3 H25 0.968333
N4 C6 1.436661
N4 C9 1.323010
N4 H15 1.008643
N5 C13 1.454670
N5 C9 1.321926
C6 C8 1.388683
C6 C7 1.388265
C7 C10 1.383478
C7 H16 1.082562
C8 C11 1.384921
C8 H17 1.083070
C10 C12 1.389477
C10 H26 1.081014
C11 C12 1.388271
C11 H18 1.080994
C13 H19 1.088729
C13 H20 1.087313
C13 H21 1.084959
C14 H23 1.090432
C14 H24 1.089169
C14 H22 1.086028

Total SCF energy

Value Units
Total Energy -3184.12889597 Eh
Nuclear Repulsion 1151.80304587 Eh
Electronic Energy -4335.93194185 Eh
One Electron Energy -6681.72185500 Eh
Two Electron Energy 2345.78991315 Eh
Potential Energy -6361.57453757 Eh
Kinetic Energy 3177.44564160 Eh
Virial Ratio 2.00210334
Dispersion correction -0.010375555 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 68.25249 -63.47921 4.77328
y -1.67023 1.67479 0.00456
z 0.59756 -0.42370 0.17385
μ [Debye] 12.14077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3184.12889597 Eh
Final Single Point Energy -3184.14123177
Nuclear Repulsion 1151.80304587 Eh
Zero point vibrational energy 0.20927094 Eh
Dispersion correction -0.010375555 Eh
Total enthalpy -3183.91654774 Eh
Final Gibbs free energy -3183.97346161 Eh

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