GENERAL INFO
| Title: | triticonazole_Z_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467072 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H21ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.730219 |
| O2 | C7 | 1.403071 |
| O2 | H43 | 0.965045 |
| N3 | C11 | 1.452302 |
| N3 | N4 | 1.335601 |
| N3 | C16 | 1.323508 |
| N4 | C19 | 1.320339 |
| N4 | H35 | 1.015624 |
| N5 | C19 | 1.321562 |
| N5 | C16 | 1.323381 |
| C6 | C12 | 1.531090 |
| C6 | C13 | 1.522895 |
| C6 | C8 | 1.533029 |
| C6 | C7 | 1.556866 |
| C7 | C11 | 1.540575 |
| C7 | C9 | 1.521308 |
| C8 | H24 | 1.092846 |
| C8 | H23 | 1.090671 |
| C8 | C10 | 1.534120 |
| C9 | C14 | 1.337796 |
| C9 | C10 | 1.504048 |
| C10 | H25 | 1.093108 |
| C10 | H26 | 1.092736 |
| C11 | H28 | 1.090623 |
| C11 | H27 | 1.087904 |
| C12 | H31 | 1.090935 |
| C12 | H30 | 1.092632 |
| C12 | H29 | 1.091547 |
| C13 | H34 | 1.092162 |
| C13 | H32 | 1.091538 |
| C13 | H33 | 1.091376 |
| C14 | C15 | 1.462145 |
| C14 | H36 | 1.087065 |
| C15 | C17 | 1.399217 |
| C15 | C18 | 1.400170 |
| C16 | H37 | 1.078870 |
| C17 | H38 | 1.078698 |
| C17 | C20 | 1.384978 |
| C18 | H39 | 1.083458 |
| C18 | C21 | 1.383280 |
| C19 | H40 | 1.078215 |
| C20 | C22 | 1.385832 |
| C20 | H41 | 1.081818 |
| C21 | C22 | 1.385934 |
| C21 | H42 | 1.081833 |
Solvation input
| CPCM Dielectric | -0.10521102Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.07025683 | Eh |
| Nuclear Repulsion | 1969.94763962 | Eh |
| Electronic Energy | -3330.01789645 | Eh |
| One Electron Energy | -5748.44148373 | Eh |
| Two Electron Energy | 2418.42358728 | Eh |
| Potential Energy | -2715.34848832 | Eh |
| Kinetic Energy | 1355.27823149 | Eh |
| Virial Ratio | 2.00353582 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.78427 | -32.37405 | 5.41022 |
| y | -15.59101 | 17.43774 | 1.84673 |
| z | 0.93143 | -0.62966 | 0.30177 |
| μ [Debye] | 14.55098 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.07025683 | Eh |
| Dispersion correction | -0.02436257 | Eh |
| Final Single Point Energy | -1360.0946194 | Eh |
| CPCM Dielectric | -0.10521102 | Eh |
| Nuclear Repulsion | 1969.94763962 | Eh |
Report data
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