GENERAL INFO
| Title: | metconazole_cis_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207765 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734001 |
| O2 | C6 | 1.413470 |
| O2 | H38 | 0.963324 |
| N3 | C11 | 1.447063 |
| N3 | N4 | 1.335581 |
| N3 | C16 | 1.334716 |
| N4 | C21 | 1.309384 |
| N5 | C21 | 1.346621 |
| N5 | C16 | 1.312886 |
| C6 | C7 | 1.558178 |
| C6 | C8 | 1.550224 |
| C6 | C11 | 1.526212 |
| C7 | C9 | 1.537978 |
| C7 | C13 | 1.531150 |
| C7 | C14 | 1.525607 |
| C8 | C10 | 1.544282 |
| C8 | C12 | 1.531331 |
| C8 | H23 | 1.094614 |
| C9 | C10 | 1.534332 |
| C9 | H25 | 1.095556 |
| C9 | H24 | 1.091490 |
| C10 | H26 | 1.091701 |
| C10 | H27 | 1.090374 |
| C11 | H29 | 1.091802 |
| C11 | H28 | 1.087044 |
| C12 | C15 | 1.503382 |
| C12 | H31 | 1.093785 |
| C12 | H30 | 1.091557 |
| C13 | H34 | 1.092066 |
| C13 | H33 | 1.091362 |
| C13 | H32 | 1.090861 |
| C14 | H35 | 1.092669 |
| C14 | H36 | 1.090164 |
| C14 | H37 | 1.090049 |
| C15 | C18 | 1.393851 |
| C15 | C17 | 1.391609 |
| C16 | H39 | 1.077515 |
| C17 | C19 | 1.388089 |
| C17 | H40 | 1.083333 |
| C18 | C20 | 1.385659 |
| C18 | H41 | 1.083970 |
| C19 | C22 | 1.384582 |
| C19 | H42 | 1.081829 |
| C20 | C22 | 1.386625 |
| C20 | H43 | 1.081803 |
| C21 | H44 | 1.079168 |
Solvation input
| CPCM Dielectric | -0.02705781Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1360.85381013 | Eh |
| Nuclear Repulsion | 1948.87449512 | Eh |
| Electronic Energy | -3309.72830525 | Eh |
| One Electron Energy | -5729.59886210 | Eh |
| Two Electron Energy | 2419.87055685 | Eh |
| Potential Energy | -2716.98377372 | Eh |
| Kinetic Energy | 1356.12996359 | Eh |
| Virial Ratio | 2.00348333 | |
| Dispersion correction | -0.025239346 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.42446 | 28.44197 | 0.01751 |
| y | -8.29763 | 9.65108 | 1.35345 |
| z | -0.71465 | 0.83692 | 0.12227 |
| μ [Debye] | 3.45450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85381013 | Eh |
| Final Single Point Energy | -1360.87904947 | |
| CPCM Dielectric | -0.02705781 | Eh |
| Nuclear Repulsion | 1948.87449512 | Eh |
| Dispersion correction | -0.025239346 | Eh |
Report data
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