GENERAL INFO
| Title: | /low-field_CCS RBromuconazol_C6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495174 |
| 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 | 1.944331 |
| Cl2 | C14 | 1.740253 |
| Cl3 | C19 | 1.719998 |
| O4 | C8 | 1.421079 |
| O4 | C12 | 1.431263 |
| N5 | C11 | 1.461623 |
| N5 | N6 | 1.351787 |
| N5 | C18 | 1.312603 |
| N6 | C20 | 1.295036 |
| N7 | C18 | 1.334488 |
| N7 | H33 | 1.008050 |
| N7 | C20 | 1.365312 |
| C8 | C13 | 1.531443 |
| C8 | C9 | 1.534983 |
| C8 | C11 | 1.535222 |
| C9 | C10 | 1.525120 |
| C9 | H21 | 1.083376 |
| C9 | H22 | 1.092878 |
| C10 | C12 | 1.532051 |
| C10 | H23 | 1.084334 |
| C11 | H24 | 1.085595 |
| C11 | H25 | 1.088625 |
| C12 | H26 | 1.090730 |
| C12 | H27 | 1.089380 |
| C13 | C15 | 1.390999 |
| C13 | C14 | 1.395507 |
| C14 | C16 | 1.384029 |
| C15 | C17 | 1.381702 |
| C15 | H28 | 1.080466 |
| C16 | C19 | 1.383802 |
| C16 | H29 | 1.080437 |
| C17 | C19 | 1.384066 |
| C17 | H30 | 1.080762 |
| C18 | H31 | 1.076687 |
| C20 | H32 | 1.077282 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4237.13653044868261 | Eh |
| Nuclear Repulsion | 2379.42109738473391 | Eh |
| Electronic Energy | -6616.55762855904322 | Eh |
| One Electron Energy | -10576.10337533760503 | Eh |
| Two Electron Energy | 3959.54574677856181 | Eh |
| Potential Energy | -8466.14174016275501 | Eh |
| Kinetic Energy | 4229.00520971407150 | Eh |
| Virial Ratio | 2.00192275022881 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.225304369 | 26.563681728 | -2.661622641 |
| y | -26.699477104 | 20.104143218 | -6.595333886 |
| z | 12.048869405 | -9.932059824 | 2.116809581 |
| μ [Debye] | 18.861365253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4237.13653045 | Eh |
| Dispersion correction | -0.02060397 | Eh |
| Final Single Point Energy | -4237.16275243 | Eh |
| Nuclear Repulsion | 2379.42109738 | Eh |
| Zero point vibrational energy | 0.25402328 | Eh |
| Total enthalpy | -4236.89026757 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02608551 | Eh |
| Rotational entropy | 0.01669305 | Eh |
| Translational entropy | 0.02075477 | Eh |
| Final entropy | 0.06353333 | Eh |
| Final Gibbs free energy | -4236.9538009 | Eh |
Report data
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