GENERAL INFO
| Title: | metconazole_trans_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465611 |
| 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 | 1.735023 |
| O2 | C6 | 1.425930 |
| O2 | H38 | 0.964189 |
| N3 | C11 | 1.462435 |
| N3 | N4 | 1.336480 |
| N3 | C16 | 1.322848 |
| N4 | H45 | 1.020407 |
| N4 | C21 | 1.318922 |
| N5 | C16 | 1.324589 |
| N5 | C21 | 1.322944 |
| C6 | C11 | 1.524190 |
| C6 | C7 | 1.576202 |
| C6 | C8 | 1.546418 |
| C7 | C9 | 1.553368 |
| C7 | C14 | 1.531476 |
| C7 | C13 | 1.528266 |
| C8 | C10 | 1.530332 |
| C8 | H23 | 1.094421 |
| C8 | C12 | 1.538683 |
| C9 | C10 | 1.527225 |
| C9 | H24 | 1.091006 |
| C9 | H25 | 1.092398 |
| C10 | H26 | 1.090622 |
| C10 | H27 | 1.093799 |
| C11 | H28 | 1.085602 |
| C11 | H29 | 1.091265 |
| C12 | H30 | 1.090879 |
| C12 | C15 | 1.501997 |
| C12 | H31 | 1.091346 |
| C13 | H33 | 1.090126 |
| C13 | H34 | 1.091360 |
| C13 | H32 | 1.091754 |
| C14 | H36 | 1.091140 |
| C14 | H37 | 1.090547 |
| C14 | H35 | 1.091868 |
| C15 | C17 | 1.390792 |
| C15 | C18 | 1.393661 |
| C16 | H39 | 1.078325 |
| C17 | H40 | 1.083279 |
| C17 | C19 | 1.388384 |
| C18 | C20 | 1.385871 |
| C18 | H41 | 1.084683 |
| C19 | H42 | 1.081610 |
| C19 | C22 | 1.384373 |
| C20 | C22 | 1.386864 |
| C20 | H43 | 1.081663 |
| C21 | H44 | 1.077868 |
Solvation input
| CPCM Dielectric | -0.11985860Eh |
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 | -1361.28744571 | Eh |
| Nuclear Repulsion | 2015.76325563 | Eh |
| Electronic Energy | -3377.05070134 | Eh |
| One Electron Energy | -5840.45847161 | Eh |
| Two Electron Energy | 2463.40777028 | Eh |
| Potential Energy | -2717.72286293 | Eh |
| Kinetic Energy | 1356.43541722 | Eh |
| Virial Ratio | 2.00357704 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.68657 | 35.38694 | -4.29963 |
| y | 3.44153 | -6.97251 | -3.53097 |
| z | 3.20127 | -2.59556 | 0.60572 |
| μ [Debye] | 14.22533 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28744571 | Eh |
| Dispersion correction | -0.02655123 | Eh |
| Final Single Point Energy | -1361.31399694 | Eh |
| CPCM Dielectric | -0.1198586 | Eh |
| Nuclear Repulsion | 2015.76325563 | Eh |
Report data
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