GENERAL INFO
| Title: | metconazole_trans_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465641 |
| 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 | 1.733992 |
| O2 | C6 | 1.418072 |
| O2 | H38 | 0.964226 |
| N3 | N4 | 1.347603 |
| N3 | C16 | 1.313375 |
| N3 | C11 | 1.460351 |
| N4 | C21 | 1.293608 |
| N5 | H45 | 1.013645 |
| N5 | C21 | 1.352627 |
| N5 | C16 | 1.328157 |
| C6 | C7 | 1.563257 |
| C6 | C8 | 1.564905 |
| C6 | C11 | 1.529078 |
| C7 | C9 | 1.531263 |
| C7 | C14 | 1.532467 |
| C7 | C13 | 1.525670 |
| C8 | H23 | 1.093060 |
| C8 | C10 | 1.546123 |
| C8 | C12 | 1.537826 |
| C9 | H24 | 1.092751 |
| C9 | H25 | 1.091773 |
| C9 | C10 | 1.520613 |
| C10 | H26 | 1.092673 |
| C10 | H27 | 1.090215 |
| C11 | H29 | 1.091029 |
| C11 | H28 | 1.088702 |
| C12 | C15 | 1.504400 |
| C12 | H31 | 1.092356 |
| C12 | H30 | 1.093970 |
| C13 | H32 | 1.092682 |
| C13 | H34 | 1.091124 |
| C13 | H33 | 1.091104 |
| C14 | H37 | 1.091250 |
| C14 | H36 | 1.091445 |
| C14 | H35 | 1.090074 |
| C15 | C17 | 1.391636 |
| C15 | C18 | 1.395000 |
| C16 | H39 | 1.075050 |
| C17 | C19 | 1.388665 |
| C17 | H40 | 1.083527 |
| C18 | C20 | 1.385362 |
| C18 | H41 | 1.083584 |
| C19 | H42 | 1.081658 |
| C19 | C22 | 1.384396 |
| C20 | H43 | 1.081742 |
| C20 | C22 | 1.386869 |
| C21 | H44 | 1.076933 |
Solvation input
| CPCM Dielectric | -0.11107999Eh |
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 | -1361.29432620 | Eh |
| Nuclear Repulsion | 2111.83561192 | Eh |
| Electronic Energy | -3473.12993813 | Eh |
| One Electron Energy | -6032.45379266 | Eh |
| Two Electron Energy | 2559.32385453 | Eh |
| Potential Energy | -2717.74563216 | Eh |
| Kinetic Energy | 1356.45130596 | Eh |
| Virial Ratio | 2.00357036 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.76695 | 41.66230 | -0.10465 |
| y | -3.37561 | 5.18519 | 1.80958 |
| z | 2.57258 | -4.55292 | -1.98034 |
| μ [Debye] | 6.82381 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.2943262 | Eh |
| Dispersion correction | -0.03027602 | Eh |
| Final Single Point Energy | -1361.32460223 | Eh |
| CPCM Dielectric | -0.11107999 | Eh |
| Nuclear Repulsion | 2111.83561192 | Eh |
Report data
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