GENERAL INFO
| Title: | metconazole_trans_CONF53_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466674 |
| 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 | 1.735148 |
| O2 | H38 | 0.965060 |
| O2 | C6 | 1.416635 |
| N3 | N4 | 1.346600 |
| N3 | C11 | 1.461631 |
| N3 | C16 | 1.312950 |
| N4 | C21 | 1.293758 |
| N5 | H45 | 1.014124 |
| N5 | C16 | 1.327781 |
| N5 | C21 | 1.352971 |
| C6 | C11 | 1.527148 |
| C6 | C7 | 1.562400 |
| C6 | C8 | 1.568601 |
| C7 | C14 | 1.532294 |
| C7 | C9 | 1.532190 |
| C7 | C13 | 1.523279 |
| C8 | C12 | 1.536268 |
| C8 | H23 | 1.094563 |
| C8 | C10 | 1.544663 |
| C9 | C10 | 1.523704 |
| C9 | H25 | 1.091406 |
| C9 | H24 | 1.094868 |
| C10 | H26 | 1.092337 |
| C10 | H27 | 1.089734 |
| C11 | H28 | 1.087985 |
| C11 | H29 | 1.089128 |
| C12 | H31 | 1.093089 |
| C12 | H30 | 1.092210 |
| C12 | C15 | 1.503732 |
| C13 | H33 | 1.089664 |
| C13 | H34 | 1.091638 |
| C13 | H32 | 1.092348 |
| C14 | H35 | 1.091213 |
| C14 | H36 | 1.090258 |
| C14 | H37 | 1.091401 |
| C15 | C18 | 1.391305 |
| C15 | C17 | 1.393800 |
| C16 | H39 | 1.076750 |
| C17 | C19 | 1.385696 |
| C17 | H40 | 1.083861 |
| C18 | C20 | 1.388516 |
| C18 | H41 | 1.083111 |
| C19 | C22 | 1.386837 |
| C19 | H42 | 1.081607 |
| C20 | C22 | 1.384297 |
| C20 | H43 | 1.081586 |
| C21 | H44 | 1.076441 |
Solvation input
| CPCM Dielectric | -0.12354649Eh |
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 | -1361.29580987 | Eh |
| Nuclear Repulsion | 1987.24328004 | Eh |
| Electronic Energy | -3348.53908991 | Eh |
| One Electron Energy | -5785.03247997 | Eh |
| Two Electron Energy | 2436.49339006 | Eh |
| Potential Energy | -2717.72025195 | Eh |
| Kinetic Energy | 1356.42444208 | Eh |
| Virial Ratio | 2.00359133 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.56943 | 33.39490 | -1.17453 |
| y | 6.04522 | -0.10348 | 5.94175 |
| z | -1.21750 | -0.16426 | -1.38175 |
| μ [Debye] | 15.79051 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29580987 | Eh |
| Dispersion correction | -0.02561246 | Eh |
| Final Single Point Energy | -1361.32142233 | Eh |
| CPCM Dielectric | -0.12354649 | Eh |
| Nuclear Repulsion | 1987.24328004 | Eh |
Report data
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