GENERAL INFO
| Title: | metconazole_trans_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466628 |
| 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 | 1.734039 |
| O2 | H38 | 0.966382 |
| O2 | C6 | 1.429061 |
| N3 | C16 | 1.324055 |
| N3 | N4 | 1.335260 |
| N3 | C11 | 1.463361 |
| N4 | H41 | 1.024640 |
| N4 | C21 | 1.319812 |
| N5 | C16 | 1.323644 |
| N5 | C21 | 1.322358 |
| C6 | C11 | 1.532377 |
| C6 | C7 | 1.559533 |
| C6 | C8 | 1.559589 |
| C7 | C14 | 1.532031 |
| C7 | C13 | 1.526402 |
| C7 | C9 | 1.532262 |
| C8 | H23 | 1.093407 |
| C8 | C12 | 1.535236 |
| C8 | C10 | 1.544787 |
| C9 | H25 | 1.091622 |
| C9 | H24 | 1.093001 |
| C9 | C10 | 1.522739 |
| C10 | H27 | 1.089767 |
| C10 | H26 | 1.092477 |
| C11 | H28 | 1.087454 |
| C11 | H29 | 1.092540 |
| C12 | H30 | 1.092218 |
| C12 | H31 | 1.091393 |
| C12 | C15 | 1.504930 |
| C13 | H33 | 1.092997 |
| C13 | H32 | 1.091281 |
| C13 | H34 | 1.092086 |
| C14 | H37 | 1.091702 |
| C14 | H35 | 1.091131 |
| C14 | H36 | 1.090110 |
| C15 | C18 | 1.390911 |
| C15 | C17 | 1.393657 |
| C16 | H39 | 1.078775 |
| C17 | H40 | 1.084018 |
| C17 | C19 | 1.385513 |
| C18 | H45 | 1.083328 |
| C18 | C20 | 1.388390 |
| C19 | C22 | 1.386772 |
| C19 | H42 | 1.081882 |
| C20 | C22 | 1.384492 |
| C20 | H43 | 1.081883 |
| C21 | H44 | 1.078229 |
Solvation input
| CPCM Dielectric | -0.10828130Eh |
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 | -1361.29323145 | Eh |
| Nuclear Repulsion | 2002.52083285 | Eh |
| Electronic Energy | -3363.81406430 | Eh |
| One Electron Energy | -5814.49030868 | Eh |
| Two Electron Energy | 2450.67624438 | Eh |
| Potential Energy | -2717.71865072 | Eh |
| Kinetic Energy | 1356.42541927 | Eh |
| Virial Ratio | 2.00358871 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.89798 | -33.72222 | 5.17576 |
| y | -0.39491 | 4.53175 | 4.13683 |
| z | 2.77035 | -2.68085 | 0.08950 |
| μ [Debye] | 16.84311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29323145 | Eh |
| Dispersion correction | -0.02599519 | Eh |
| Final Single Point Energy | -1361.31922664 | Eh |
| CPCM Dielectric | -0.1082813 | Eh |
| Nuclear Repulsion | 2002.52083285 | Eh |
Report data
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