GENERAL INFO

Title: CHLORBROMURON_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285698
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H11BrClN2O2
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 C13 1.868684
Cl2 C11 1.710985
O3 C15 1.438767
O3 N6 1.372869
O4 C10 1.305162
O4 H26 0.967987
N5 C7 1.435748
N5 C10 1.323821
N5 H16 1.008711
N6 C14 1.454956
N6 C10 1.321202
C7 C9 1.387679
C7 C8 1.384996
C8 C11 1.387751
C8 H17 1.081822
C9 C12 1.383183
C9 H18 1.082470
C11 C13 1.397264
C12 C13 1.389412
C12 H19 1.080975
C14 H20 1.088662
C14 H21 1.087314
C14 H22 1.084914
C15 H24 1.090377
C15 H25 1.089095
C15 H23 1.086009

Total SCF energy

Value Units
Total Energy -3643.73513273 Eh
Nuclear Repulsion 1428.01554820 Eh
Electronic Energy -5071.75068093 Eh
One Electron Energy -7866.38118288 Eh
Two Electron Energy 2794.63050195 Eh
Potential Energy -7280.60772899 Eh
Kinetic Energy 3636.87259625 Eh
Virial Ratio 2.00188693
Dispersion correction -0.011009332 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 73.78529 -68.28299 5.50229
y -0.38811 -0.28739 -0.67550
z -2.00579 1.85036 -0.15543
μ [Debye] 14.09626

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3643.73513273 Eh
Final Single Point Energy -3643.74614659
Nuclear Repulsion 1428.0155482 Eh
Zero point vibrational energy 0.19950867 Eh
Dispersion correction -0.011009332 Eh
Total enthalpy -3643.52998602 Eh
Final Gibbs free energy -3643.58995949 Eh

Report data Creative Commons License
This HTML file Creative Commons License