GENERAL INFO
| Title: | propiconazole_RR_CONF218_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434828 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.731554 |
| Cl2 | C21 | 1.727646 |
| O3 | C9 | 1.431329 |
| O3 | C8 | 1.399649 |
| O4 | C8 | 1.388481 |
| O4 | C10 | 1.413952 |
| N5 | C12 | 1.437961 |
| N5 | C20 | 1.335809 |
| N5 | N6 | 1.334158 |
| N6 | C22 | 1.307093 |
| N7 | C20 | 1.310884 |
| N7 | C22 | 1.348043 |
| C8 | C13 | 1.529513 |
| C8 | C12 | 1.531116 |
| C9 | C10 | 1.527853 |
| C9 | H23 | 1.096791 |
| C9 | C11 | 1.519559 |
| C10 | H25 | 1.088628 |
| C10 | H24 | 1.097556 |
| C11 | H26 | 1.093314 |
| C11 | H27 | 1.095337 |
| C11 | C14 | 1.526469 |
| C12 | H28 | 1.087746 |
| C12 | H29 | 1.090098 |
| C13 | C15 | 1.394690 |
| C13 | C16 | 1.391613 |
| C14 | H30 | 1.094280 |
| C14 | C17 | 1.521784 |
| C14 | H31 | 1.092611 |
| C15 | C18 | 1.387066 |
| C16 | C19 | 1.384614 |
| C16 | H32 | 1.080537 |
| C17 | H34 | 1.090956 |
| C17 | H33 | 1.090973 |
| C17 | H35 | 1.091833 |
| C18 | H36 | 1.081179 |
| C18 | C21 | 1.383518 |
| C19 | C21 | 1.383195 |
| C19 | H37 | 1.080971 |
| C20 | H38 | 1.078257 |
| C22 | H39 | 1.079133 |
Solvation input
| CPCM Dielectric | -0.02507738Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1817.04339440 | Eh |
| Nuclear Repulsion | 2160.31794180 | Eh |
| Electronic Energy | -3977.36133619 | Eh |
| One Electron Energy | -6785.90169488 | Eh |
| Two Electron Energy | 2808.54035869 | Eh |
| Potential Energy | -3628.95677833 | Eh |
| Kinetic Energy | 1811.91338394 | Eh |
| Virial Ratio | 2.00283127 | |
| Dispersion correction | -0.021839547 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.72712 | 30.10997 | -1.61716 |
| y | 21.45700 | -22.71950 | -1.26250 |
| z | 4.53499 | -3.72854 | 0.80645 |
| μ [Debye] | 5.60319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0433944 | Eh |
| Final Single Point Energy | -1817.06523394 | |
| CPCM Dielectric | -0.02507738 | Eh |
| Nuclear Repulsion | 2160.3179418 | Eh |
| Dispersion correction | -0.021839547 | Eh |
Report data
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