GENERAL INFO
| Title: | cyproconazole_RR_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210306 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H18ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.733505 |
| O2 | C10 | 1.403147 |
| O2 | H32 | 0.970144 |
| N3 | C12 | 1.444588 |
| N3 | N4 | 1.335662 |
| N3 | C18 | 1.331564 |
| N4 | C20 | 1.310874 |
| N5 | C20 | 1.343901 |
| N5 | C18 | 1.313901 |
| C6 | C9 | 1.519035 |
| C6 | C7 | 1.499352 |
| C6 | C8 | 1.493767 |
| C6 | H21 | 1.085300 |
| C7 | C8 | 1.498856 |
| C7 | H23 | 1.083119 |
| C7 | H22 | 1.082973 |
| C8 | H24 | 1.083049 |
| C8 | H25 | 1.082647 |
| C9 | C10 | 1.551276 |
| C9 | C11 | 1.525938 |
| C9 | H26 | 1.096014 |
| C10 | C12 | 1.545540 |
| C10 | C13 | 1.526943 |
| C11 | H28 | 1.090159 |
| C11 | H29 | 1.090108 |
| C11 | H27 | 1.089985 |
| C12 | H31 | 1.089904 |
| C12 | H30 | 1.088896 |
| C13 | C14 | 1.394237 |
| C13 | C15 | 1.389412 |
| C14 | C16 | 1.385056 |
| C14 | H33 | 1.083427 |
| C15 | C17 | 1.388399 |
| C15 | H34 | 1.081090 |
| C16 | C19 | 1.385947 |
| C16 | H35 | 1.081736 |
| C17 | C19 | 1.383317 |
| C17 | H36 | 1.081802 |
| C18 | H37 | 1.078760 |
| C20 | H38 | 1.079004 |
Solvation input
| CPCM Dielectric | -0.02597403Eh |
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 | -1282.18297066 | Eh |
| Nuclear Repulsion | 1725.46142336 | Eh |
| Electronic Energy | -3007.64439402 | Eh |
| One Electron Energy | -5179.38685294 | Eh |
| Two Electron Energy | 2171.74245892 | Eh |
| Potential Energy | -2560.07064749 | Eh |
| Kinetic Energy | 1277.88767683 | Eh |
| Virial Ratio | 2.00336125 | |
| Dispersion correction | -0.021104212 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.30480 | 30.07715 | -1.22765 |
| y | -6.58597 | 6.46994 | -0.11602 |
| z | 2.44408 | -1.04439 | 1.39969 |
| μ [Debye] | 4.74148 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18297066 | Eh |
| Final Single Point Energy | -1282.20407487 | |
| CPCM Dielectric | -0.02597403 | Eh |
| Nuclear Repulsion | 1725.46142336 | Eh |
| Dispersion correction | -0.021104212 | Eh |
Report data
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