GENERAL INFO
| Title: | metconazole_trans_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466634 |
| 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 | 1.734874 |
| O2 | H38 | 0.965046 |
| O2 | C6 | 1.428265 |
| N3 | C16 | 1.322517 |
| N3 | N4 | 1.335747 |
| N3 | C11 | 1.464745 |
| N4 | C21 | 1.319361 |
| N4 | H45 | 1.023903 |
| N5 | C21 | 1.323131 |
| N5 | C16 | 1.325520 |
| C6 | C7 | 1.581569 |
| C6 | C11 | 1.528433 |
| C6 | C8 | 1.544569 |
| C7 | C14 | 1.531865 |
| C7 | C9 | 1.550027 |
| C7 | C13 | 1.529922 |
| C8 | C10 | 1.531253 |
| C8 | H23 | 1.093577 |
| C8 | C12 | 1.534657 |
| C9 | H24 | 1.091034 |
| C9 | H25 | 1.092414 |
| C9 | C10 | 1.524147 |
| C10 | H26 | 1.090824 |
| C10 | H27 | 1.091043 |
| C11 | H29 | 1.092409 |
| C11 | H28 | 1.086821 |
| C12 | H31 | 1.090486 |
| C12 | C15 | 1.504997 |
| C12 | H30 | 1.094043 |
| C13 | H33 | 1.094025 |
| C13 | H34 | 1.090370 |
| C13 | H32 | 1.090447 |
| C14 | H36 | 1.090080 |
| C14 | H35 | 1.090926 |
| C14 | H37 | 1.091573 |
| C15 | C17 | 1.391535 |
| C15 | C18 | 1.394716 |
| C16 | H39 | 1.077629 |
| C17 | C19 | 1.388815 |
| C17 | H40 | 1.083414 |
| C18 | C20 | 1.385103 |
| C18 | H41 | 1.083015 |
| C19 | H42 | 1.081617 |
| C19 | C22 | 1.383809 |
| C20 | H43 | 1.081394 |
| C20 | C22 | 1.386545 |
| C21 | H44 | 1.077613 |
Solvation input
| CPCM Dielectric | -0.11624341Eh |
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 | -1361.28590873 | Eh |
| Nuclear Repulsion | 2113.86569315 | Eh |
| Electronic Energy | -3475.15160188 | Eh |
| One Electron Energy | -6035.97814979 | Eh |
| Two Electron Energy | 2560.82654791 | Eh |
| Potential Energy | -2717.72845420 | Eh |
| Kinetic Energy | 1356.44254547 | Eh |
| Virial Ratio | 2.00357064 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.21579 | 37.81656 | -3.39923 |
| y | 12.39701 | -14.21327 | -1.81626 |
| z | 3.01902 | -2.11259 | 0.90643 |
| μ [Debye] | 10.06346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28590873 | Eh |
| Dispersion correction | -0.03017126 | Eh |
| Final Single Point Energy | -1361.31607998 | Eh |
| CPCM Dielectric | -0.11624341 | Eh |
| Nuclear Repulsion | 2113.86569315 | Eh |
Report data
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