GENERAL INFO
| Title: | /low-field_CCS RBromuconazol_C4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495173 |
| 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 | 1.924643 |
| Cl2 | C14 | 1.735395 |
| Cl3 | C19 | 1.720315 |
| O4 | C8 | 1.429214 |
| O4 | C12 | 1.426566 |
| N5 | C18 | 1.312966 |
| N5 | N6 | 1.351255 |
| N5 | C11 | 1.463563 |
| N6 | C20 | 1.294574 |
| N7 | C18 | 1.333772 |
| N7 | H33 | 1.007896 |
| N7 | C20 | 1.364978 |
| C8 | C13 | 1.528255 |
| C8 | C9 | 1.550498 |
| C8 | C11 | 1.535260 |
| C9 | H21 | 1.087774 |
| C9 | C10 | 1.526373 |
| C9 | H22 | 1.087959 |
| C10 | C12 | 1.515314 |
| C10 | H23 | 1.087609 |
| C11 | H24 | 1.088518 |
| C11 | H25 | 1.085501 |
| C12 | H26 | 1.087083 |
| C12 | H27 | 1.094172 |
| C13 | C15 | 1.391391 |
| C13 | C14 | 1.395941 |
| C14 | C16 | 1.384246 |
| C15 | H28 | 1.080864 |
| C15 | C17 | 1.383717 |
| C16 | C19 | 1.384375 |
| C16 | H29 | 1.080603 |
| C17 | C19 | 1.384095 |
| C17 | H30 | 1.081055 |
| C18 | H31 | 1.076488 |
| C20 | H32 | 1.077101 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4237.14169884372768 | Eh |
| Nuclear Repulsion | 2311.01004690993523 | Eh |
| Electronic Energy | -6548.15173858273010 | Eh |
| One Electron Energy | -10438.65872548125844 | Eh |
| Two Electron Energy | 3890.50698689852879 | Eh |
| Potential Energy | -8466.15028414902918 | Eh |
| Kinetic Energy | 4229.00858530530149 | Eh |
| Virial Ratio | 2.00192317262412 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.529624901 | 35.876080890 | -3.653544011 |
| y | -12.931818962 | 8.933003179 | -3.998815783 |
| z | 11.132651587 | -8.870936471 | 2.261715115 |
| μ [Debye] | 14.919784135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4237.14169884 | Eh |
| Dispersion correction | -0.02050686 | Eh |
| Final Single Point Energy | -4237.16630485 | Eh |
| Nuclear Repulsion | 2311.01004691 | Eh |
| Zero point vibrational energy | 0.25414045 | Eh |
| Total enthalpy | -4236.89370372 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02626193 | Eh |
| Rotational entropy | 0.01682233 | Eh |
| Translational entropy | 0.02075477 | Eh |
| Final entropy | 0.06383903 | Eh |
| Final Gibbs free energy | -4236.95754275 | Eh |
Report data
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