GENERAL INFO
| Title: | /low-field_CCS RBromuconazol_C12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495177 |
| 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 | 1.924620 |
| Cl2 | C14 | 1.743864 |
| Cl3 | C19 | 1.719024 |
| O4 | C8 | 1.423078 |
| O4 | C12 | 1.424687 |
| N5 | C18 | 1.313010 |
| N5 | N6 | 1.350564 |
| N5 | C11 | 1.459035 |
| N6 | C20 | 1.294760 |
| N7 | C18 | 1.332612 |
| N7 | C20 | 1.364211 |
| N7 | H33 | 1.008004 |
| C8 | C13 | 1.532977 |
| C8 | C11 | 1.548886 |
| C8 | C9 | 1.544967 |
| C9 | C10 | 1.523585 |
| C9 | H22 | 1.087494 |
| C9 | H21 | 1.088151 |
| C10 | H23 | 1.087867 |
| C10 | C12 | 1.514554 |
| C11 | H24 | 1.088504 |
| C11 | H25 | 1.086880 |
| C12 | H27 | 1.093985 |
| C12 | H26 | 1.086913 |
| C13 | C15 | 1.395834 |
| C13 | C14 | 1.396691 |
| C14 | C16 | 1.386993 |
| C15 | H28 | 1.080636 |
| C15 | C17 | 1.381723 |
| C16 | C19 | 1.383327 |
| C16 | H29 | 1.080676 |
| C17 | C19 | 1.385306 |
| C17 | H30 | 1.081035 |
| C18 | H31 | 1.077663 |
| C20 | H32 | 1.077117 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4237.13557385180684 | Eh |
| Nuclear Repulsion | 2327.39238168372094 | Eh |
| Electronic Energy | -6564.52795471123136 | Eh |
| One Electron Energy | -10470.87197207687677 | Eh |
| Two Electron Energy | 3906.34401736564541 | Eh |
| Potential Energy | -8466.13942141971347 | Eh |
| Kinetic Energy | 4229.00384756790754 | Eh |
| Virial Ratio | 2.00192284674524 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.878984411 | 29.280816798 | -4.598167614 |
| y | -2.565516426 | 0.197977446 | -2.367538980 |
| z | 22.651162556 | -21.406261904 | 1.244900652 |
| μ [Debye] | 13.521353346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4237.13557385 | Eh |
| Dispersion correction | -0.02097561 | Eh |
| Final Single Point Energy | -4237.16110034 | Eh |
| Nuclear Repulsion | 2327.39238168 | Eh |
| Zero point vibrational energy | 0.25422692 | Eh |
| Total enthalpy | -4236.88852964 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02587629 | Eh |
| Rotational entropy | 0.01680246 | Eh |
| Translational entropy | 0.02075477 | Eh |
| Final entropy | 0.06343351 | Eh |
| Final Gibbs free energy | -4236.95196316 | Eh |
Report data
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