GENERAL INFO
| Title: | metconazole_trans_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465588 |
| 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 | 1.732441 |
| O2 | H38 | 0.966643 |
| O2 | C6 | 1.428892 |
| N3 | C16 | 1.323633 |
| N3 | N4 | 1.335078 |
| N3 | C11 | 1.462361 |
| N4 | H41 | 1.024776 |
| N4 | C21 | 1.319811 |
| N5 | C21 | 1.321968 |
| N5 | C16 | 1.324057 |
| C6 | C11 | 1.531276 |
| C6 | C7 | 1.579675 |
| C6 | C8 | 1.545010 |
| C7 | C9 | 1.550134 |
| C7 | C14 | 1.532462 |
| C7 | C13 | 1.530584 |
| C8 | C10 | 1.532128 |
| C8 | H23 | 1.094106 |
| C8 | C12 | 1.535193 |
| C9 | C10 | 1.524752 |
| C9 | H24 | 1.091329 |
| C9 | H25 | 1.092652 |
| C10 | H27 | 1.091204 |
| C10 | H26 | 1.091024 |
| C11 | H29 | 1.092691 |
| C11 | H28 | 1.086437 |
| C12 | C15 | 1.504829 |
| C12 | H30 | 1.094202 |
| C12 | H31 | 1.090623 |
| C13 | H32 | 1.090935 |
| C13 | H34 | 1.091095 |
| C13 | H33 | 1.094411 |
| C14 | H35 | 1.091311 |
| C14 | H36 | 1.090425 |
| C14 | H37 | 1.091984 |
| C15 | C17 | 1.394878 |
| C15 | C18 | 1.391536 |
| C16 | H39 | 1.078446 |
| C17 | C19 | 1.385250 |
| C17 | H40 | 1.083766 |
| C18 | H45 | 1.083857 |
| C18 | C20 | 1.388570 |
| C19 | H42 | 1.081997 |
| C19 | C22 | 1.386987 |
| C20 | H43 | 1.082048 |
| C20 | C22 | 1.384294 |
| C21 | H44 | 1.078304 |
Solvation input
| CPCM Dielectric | -0.10125878Eh |
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 | -1361.28920395 | Eh |
| Nuclear Repulsion | 2114.48688125 | Eh |
| Electronic Energy | -3475.77608520 | Eh |
| One Electron Energy | -6037.42012069 | Eh |
| Two Electron Energy | 2561.64403548 | Eh |
| Potential Energy | -2717.72364727 | Eh |
| Kinetic Energy | 1356.43444331 | Eh |
| Virial Ratio | 2.00357906 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.83274 | -37.50527 | 3.32747 |
| y | -12.75991 | 14.48330 | 1.72340 |
| z | 2.95919 | -2.16224 | 0.79695 |
| μ [Debye] | 9.73786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28920395 | Eh |
| Dispersion correction | -0.03018153 | Eh |
| Final Single Point Energy | -1361.31938548 | Eh |
| CPCM Dielectric | -0.10125878 | Eh |
| Nuclear Repulsion | 2114.48688125 | Eh |
Report data
This HTML file
