GENERAL INFO
| Title: | metconazole_trans_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465612 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H23ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734919 |
| O2 | C6 | 1.426167 |
| O2 | H38 | 0.964343 |
| N3 | C11 | 1.462412 |
| N3 | N4 | 1.336463 |
| N3 | C16 | 1.322892 |
| N4 | H45 | 1.021083 |
| N4 | C21 | 1.319069 |
| N5 | C16 | 1.324621 |
| N5 | C21 | 1.323147 |
| C6 | C11 | 1.524387 |
| C6 | C7 | 1.578136 |
| C6 | C8 | 1.547564 |
| C7 | C9 | 1.552338 |
| C7 | C14 | 1.531589 |
| C7 | C13 | 1.528308 |
| C8 | C10 | 1.530494 |
| C8 | H23 | 1.094496 |
| C8 | C12 | 1.538359 |
| C9 | C10 | 1.526086 |
| C9 | H24 | 1.090960 |
| C9 | H25 | 1.092496 |
| C10 | H26 | 1.090275 |
| C10 | H27 | 1.093942 |
| C11 | H28 | 1.085815 |
| C11 | H29 | 1.091285 |
| C12 | C15 | 1.502448 |
| C12 | H30 | 1.090952 |
| C12 | H31 | 1.091863 |
| C13 | H34 | 1.090265 |
| C13 | H32 | 1.091443 |
| C13 | H33 | 1.091762 |
| C14 | H35 | 1.091067 |
| C14 | H36 | 1.090506 |
| C14 | H37 | 1.091722 |
| C15 | C17 | 1.391274 |
| C15 | C18 | 1.393392 |
| C16 | H39 | 1.077955 |
| C17 | H40 | 1.083257 |
| C17 | C19 | 1.388098 |
| C18 | C20 | 1.385916 |
| C18 | H41 | 1.083898 |
| C19 | C22 | 1.384464 |
| C19 | H42 | 1.081542 |
| C20 | C22 | 1.386690 |
| C20 | H43 | 1.081557 |
| C21 | H44 | 1.077729 |
Solvation input
| CPCM Dielectric | -0.11958874Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1361.28732344 | Eh |
| Nuclear Repulsion | 2010.09605405 | Eh |
| Electronic Energy | -3371.38337749 | Eh |
| One Electron Energy | -5829.19770286 | Eh |
| Two Electron Energy | 2457.81432537 | Eh |
| Potential Energy | -2717.72021327 | Eh |
| Kinetic Energy | 1356.43288983 | Eh |
| Virial Ratio | 2.00357882 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.98184 | 34.64398 | -4.33786 |
| y | 2.69480 | -6.36354 | -3.66874 |
| z | 3.28629 | -2.70746 | 0.57882 |
| μ [Debye] | 14.51537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28732344 | Eh |
| Dispersion correction | -0.02631412 | Eh |
| Final Single Point Energy | -1361.31363756 | Eh |
| CPCM Dielectric | -0.11958874 | Eh |
| Nuclear Repulsion | 2010.09605405 | Eh |
Report data
This HTML file
