GENERAL INFO
| Title: | metconazole_trans_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436236 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734443 |
| O2 | C6 | 1.406732 |
| O2 | H38 | 0.963330 |
| N3 | N4 | 1.335930 |
| N3 | C16 | 1.335616 |
| N3 | C11 | 1.451277 |
| N4 | C21 | 1.308198 |
| N5 | C16 | 1.313217 |
| N5 | C21 | 1.346033 |
| C6 | C7 | 1.563285 |
| C6 | C8 | 1.548963 |
| C6 | C11 | 1.534809 |
| C7 | C9 | 1.540795 |
| C7 | C13 | 1.535534 |
| C7 | C14 | 1.524674 |
| C8 | C12 | 1.529864 |
| C8 | H23 | 1.095927 |
| C8 | C10 | 1.529464 |
| C9 | H25 | 1.092446 |
| C9 | H24 | 1.091409 |
| C9 | C10 | 1.542674 |
| C10 | H26 | 1.093071 |
| C10 | H27 | 1.089966 |
| C11 | H29 | 1.088630 |
| C11 | H28 | 1.090518 |
| C12 | C15 | 1.503329 |
| C12 | H31 | 1.093887 |
| C12 | H30 | 1.092656 |
| C13 | H34 | 1.091250 |
| C13 | H33 | 1.091372 |
| C13 | H32 | 1.092647 |
| C14 | H35 | 1.092304 |
| C14 | H37 | 1.088642 |
| C14 | H36 | 1.092742 |
| C15 | C17 | 1.391756 |
| C15 | C18 | 1.393274 |
| C16 | H39 | 1.076475 |
| C17 | C19 | 1.387690 |
| C17 | H40 | 1.083305 |
| C18 | C20 | 1.386187 |
| C18 | H41 | 1.083861 |
| C19 | C22 | 1.385000 |
| C19 | H42 | 1.081713 |
| C20 | C22 | 1.386135 |
| C20 | H43 | 1.081794 |
| C21 | H44 | 1.079108 |
Solvation input
| CPCM Dielectric | -0.02673950Eh |
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 | -1360.84959613 | Eh |
| Nuclear Repulsion | 1945.05438871 | Eh |
| Electronic Energy | -3305.90398484 | Eh |
| One Electron Energy | -5721.83464136 | Eh |
| Two Electron Energy | 2415.93065652 | Eh |
| Potential Energy | -2716.97357171 | Eh |
| Kinetic Energy | 1356.12397558 | Eh |
| Virial Ratio | 2.00348465 | |
| Dispersion correction | -0.024869444 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.60020 | 26.70857 | 0.10837 |
| y | -10.24661 | 11.64193 | 1.39533 |
| z | -3.95690 | 4.22991 | 0.27301 |
| μ [Debye] | 3.62437 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84959613 | Eh |
| Final Single Point Energy | -1360.87446557 | |
| CPCM Dielectric | -0.0267395 | Eh |
| Nuclear Repulsion | 1945.05438871 | Eh |
| Dispersion correction | -0.024869444 | Eh |
Report data
This HTML file
