GENERAL INFO
| Title: | /low-field_CCS RBromuconazol_C16 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495179 |
| 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 | 1.924747 |
| Cl2 | C14 | 1.748784 |
| Cl3 | C19 | 1.719711 |
| O4 | C8 | 1.424009 |
| O4 | C12 | 1.422138 |
| N5 | N6 | 1.350250 |
| N5 | C18 | 1.312655 |
| N5 | C11 | 1.460281 |
| N6 | C20 | 1.294774 |
| N7 | C18 | 1.331917 |
| N7 | H33 | 1.008026 |
| N7 | C20 | 1.364509 |
| C8 | C13 | 1.531638 |
| C8 | C11 | 1.548592 |
| C8 | C9 | 1.548110 |
| C9 | C10 | 1.524116 |
| C9 | H22 | 1.088769 |
| C9 | H21 | 1.087750 |
| C10 | H23 | 1.088024 |
| C10 | C12 | 1.514797 |
| C11 | H24 | 1.087176 |
| C11 | H25 | 1.088806 |
| C12 | H27 | 1.094335 |
| C12 | H26 | 1.086797 |
| C13 | C15 | 1.393517 |
| C13 | C14 | 1.394429 |
| C14 | C16 | 1.384195 |
| C15 | H28 | 1.080302 |
| C15 | C17 | 1.381640 |
| C16 | C19 | 1.383393 |
| C16 | H29 | 1.080444 |
| C17 | C19 | 1.384055 |
| C17 | H30 | 1.080896 |
| C18 | H31 | 1.077095 |
| C20 | H32 | 1.077073 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4237.13154848460726 | Eh |
| Nuclear Repulsion | 2330.86596377484830 | Eh |
| Electronic Energy | -6567.99751888232458 | Eh |
| One Electron Energy | -10478.07275940943691 | Eh |
| Two Electron Energy | 3910.07524052711233 | Eh |
| Potential Energy | -8466.14933257033044 | Eh |
| Kinetic Energy | 4229.01778408572318 | Eh |
| Virial Ratio | 2.00191859311385 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.685069530 | 30.011050199 | -3.674019331 |
| y | -6.007455582 | 1.935705532 | -4.071750049 |
| z | 19.386447517 | -19.503254316 | -0.116806799 |
| μ [Debye] | 13.943148790 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4237.13154848 | Eh |
| Dispersion correction | -0.02076676 | Eh |
| Final Single Point Energy | -4237.15761886 | Eh |
| Nuclear Repulsion | 2330.86596377 | Eh |
| Zero point vibrational energy | 0.25402523 | Eh |
| Total enthalpy | -4236.88522443 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02593166 | Eh |
| Rotational entropy | 0.01680445 | Eh |
| Translational entropy | 0.02075477 | Eh |
| Final entropy | 0.06349088 | Eh |
| Final Gibbs free energy | -4236.94871531 | Eh |
Report data
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