GENERAL INFO
| Title: | metconazole_trans_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465590 |
| 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 | 1.733662 |
| O2 | C6 | 1.423268 |
| O2 | H38 | 0.964668 |
| N3 | C16 | 1.323492 |
| N3 | N4 | 1.335325 |
| N3 | C11 | 1.459631 |
| N4 | C21 | 1.319975 |
| N4 | H41 | 1.019568 |
| N5 | C21 | 1.322115 |
| N5 | C16 | 1.323828 |
| C6 | C7 | 1.560411 |
| C6 | C8 | 1.568591 |
| C6 | C11 | 1.524924 |
| C7 | C14 | 1.531543 |
| C7 | C13 | 1.526284 |
| C7 | C9 | 1.536092 |
| C8 | H23 | 1.093426 |
| C8 | C12 | 1.536235 |
| C8 | C10 | 1.541152 |
| C9 | H24 | 1.095742 |
| C9 | H25 | 1.091679 |
| C9 | C10 | 1.522719 |
| C10 | H27 | 1.089994 |
| C10 | H26 | 1.092436 |
| C11 | H28 | 1.091473 |
| C11 | H29 | 1.086365 |
| C12 | C15 | 1.504266 |
| C12 | H30 | 1.092531 |
| C12 | H31 | 1.093013 |
| C13 | H33 | 1.092057 |
| C13 | H32 | 1.090190 |
| C13 | H34 | 1.091165 |
| C14 | H36 | 1.091580 |
| C14 | H37 | 1.091515 |
| C14 | H35 | 1.090325 |
| C15 | C18 | 1.393689 |
| C15 | C17 | 1.391119 |
| C16 | H39 | 1.078846 |
| C17 | H40 | 1.083379 |
| C17 | C19 | 1.387997 |
| C18 | H45 | 1.083998 |
| C18 | C20 | 1.385570 |
| C19 | C22 | 1.384195 |
| C19 | H42 | 1.081912 |
| C20 | C22 | 1.386784 |
| C20 | H43 | 1.081987 |
| C21 | H44 | 1.078204 |
Solvation input
| CPCM Dielectric | -0.10528375Eh |
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 | -1361.29327639 | Eh |
| Nuclear Repulsion | 1976.52912984 | Eh |
| Electronic Energy | -3337.82240623 | Eh |
| One Electron Energy | -5762.81461226 | Eh |
| Two Electron Energy | 2424.99220603 | Eh |
| Potential Energy | -2717.72421802 | Eh |
| Kinetic Energy | 1356.43094164 | Eh |
| Virial Ratio | 2.00358465 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.88233 | -25.57530 | 4.30703 |
| y | 10.12647 | -5.18543 | 4.94104 |
| z | 1.12344 | 0.09685 | 1.22029 |
| μ [Debye] | 16.94704 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29327639 | Eh |
| Dispersion correction | -0.02622323 | Eh |
| Final Single Point Energy | -1361.31949962 | Eh |
| CPCM Dielectric | -0.10528375 | Eh |
| Nuclear Repulsion | 1976.52912984 | Eh |
Report data
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