GENERAL INFO
| Title: | /low-field_CCS RBromuconazol_C18 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495180 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C13H13BrCl2N3O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.924745 |
| Cl2 | C14 | 1.744705 |
| Cl3 | C19 | 1.719834 |
| O4 | C8 | 1.418802 |
| O4 | C12 | 1.419343 |
| N5 | C11 | 1.464017 |
| N5 | N6 | 1.350944 |
| N5 | C18 | 1.313455 |
| N6 | C20 | 1.295302 |
| N7 | H33 | 1.008370 |
| N7 | C18 | 1.333684 |
| N7 | C20 | 1.365312 |
| C8 | C13 | 1.529421 |
| C8 | C9 | 1.552794 |
| C8 | C11 | 1.539054 |
| C9 | C10 | 1.523691 |
| C9 | H22 | 1.087883 |
| C9 | H21 | 1.088136 |
| C10 | H23 | 1.088838 |
| C10 | C12 | 1.516495 |
| C11 | H25 | 1.087436 |
| C11 | H24 | 1.086866 |
| C12 | H26 | 1.086901 |
| C12 | H27 | 1.094789 |
| C13 | C15 | 1.390391 |
| C13 | C14 | 1.394648 |
| C14 | C16 | 1.383047 |
| C15 | C17 | 1.383066 |
| C15 | H28 | 1.080635 |
| C16 | C19 | 1.384914 |
| C16 | H29 | 1.080470 |
| C17 | C19 | 1.384279 |
| C17 | H30 | 1.080881 |
| C18 | H31 | 1.077776 |
| C20 | H32 | 1.077380 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4237.13228161362804 | Eh |
| Nuclear Repulsion | 2306.50667993603338 | Eh |
| Electronic Energy | -6543.63895915683133 | Eh |
| One Electron Energy | -10429.33211061819929 | Eh |
| Two Electron Energy | 3885.69315146136796 | Eh |
| Potential Energy | -8466.14479679920623 | Eh |
| Kinetic Energy | 4229.01251518557910 | Eh |
| Virial Ratio | 2.00192001475496 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.753386556 | 26.925015322 | -2.828371234 |
| y | -4.054643222 | -1.201399714 | -5.256042935 |
| z | 17.621241581 | -17.708582503 | -0.087340922 |
| μ [Debye] | 15.172915996 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4237.13228161 | Eh |
| Dispersion correction | -0.02013745 | Eh |
| Final Single Point Energy | -4237.15831427 | Eh |
| Nuclear Repulsion | 2306.50667994 | Eh |
| Zero point vibrational energy | 0.2539174 | Eh |
| Total enthalpy | -4236.88593 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02624327 | Eh |
| Rotational entropy | 0.0168445 | Eh |
| Translational entropy | 0.02075477 | Eh |
| Final entropy | 0.06384254 | Eh |
| Final Gibbs free energy | -4236.94977253 | Eh |
Report data
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