GENERAL INFO
| Title: | Acequinocyl_CONF174_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345265 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H32O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C17 | 1.363655 |
| O1 | C27 | 1.356724 |
| O2 | C18 | 1.212847 |
| O3 | C22 | 1.211662 |
| O4 | C27 | 1.198739 |
| C5 | H30 | 1.093860 |
| C5 | C6 | 1.526765 |
| C5 | H29 | 1.094727 |
| C5 | C7 | 1.531089 |
| C6 | H32 | 1.095018 |
| C6 | H31 | 1.095556 |
| C6 | C8 | 1.523092 |
| C7 | C9 | 1.526082 |
| C7 | H33 | 1.093683 |
| C7 | H34 | 1.094844 |
| C8 | H36 | 1.095730 |
| C8 | H35 | 1.094571 |
| C8 | C10 | 1.524050 |
| C9 | H37 | 1.094334 |
| C9 | H38 | 1.091629 |
| C9 | C11 | 1.523542 |
| C10 | H40 | 1.095051 |
| C10 | H39 | 1.096208 |
| C10 | C12 | 1.524232 |
| C11 | H41 | 1.093171 |
| C11 | H42 | 1.091398 |
| C11 | C13 | 1.536286 |
| C12 | C14 | 1.525804 |
| C12 | H43 | 1.095017 |
| C12 | H44 | 1.095422 |
| C13 | C15 | 1.497404 |
| C13 | H46 | 1.092037 |
| C13 | H45 | 1.090078 |
| C14 | H48 | 1.095943 |
| C14 | H47 | 1.095162 |
| C14 | C16 | 1.524191 |
| C15 | C18 | 1.488357 |
| C15 | C17 | 1.339621 |
| C16 | H49 | 1.095553 |
| C16 | C21 | 1.521453 |
| C16 | H50 | 1.093152 |
| C17 | C22 | 1.484462 |
| C18 | C19 | 1.482019 |
| C19 | C20 | 1.395425 |
| C19 | C23 | 1.388702 |
| C20 | C22 | 1.472922 |
| C20 | C24 | 1.388848 |
| C21 | H52 | 1.092044 |
| C21 | H53 | 1.092314 |
| C21 | H51 | 1.091549 |
| C23 | C25 | 1.386661 |
| C23 | H54 | 1.081719 |
| C24 | C26 | 1.385855 |
| C24 | H55 | 1.081699 |
| C25 | H56 | 1.081917 |
| C25 | C26 | 1.388372 |
| C26 | H57 | 1.081899 |
| C27 | C28 | 1.489148 |
| C28 | H59 | 1.089002 |
| C28 | H60 | 1.092449 |
| C28 | H58 | 1.086498 |
Solvation input
| CPCM Dielectric | -0.02625791Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.89620147 | Eh |
| Nuclear Repulsion | 2836.57941035 | Eh |
| Electronic Energy | -4071.47561183 | Eh |
| One Electron Energy | -7319.74961875 | Eh |
| Two Electron Energy | 3248.27400692 | Eh |
| Potential Energy | -2464.19293852 | Eh |
| Kinetic Energy | 1229.29673704 | Eh |
| Virial Ratio | 2.00455501 | |
| Dispersion correction | -0.036672236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.52955 | 14.74208 | 0.21253 |
| y | -9.65383 | 9.78330 | 0.12947 |
| z | 28.57795 | -28.84637 | -0.26843 |
| μ [Debye] | 0.93040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.89620147 | Eh |
| Final Single Point Energy | -1234.93287371 | |
| CPCM Dielectric | -0.02625791 | Eh |
| Nuclear Repulsion | 2836.57941035 | Eh |
| Dispersion correction | -0.036672236 | Eh |
Report data
This HTML file
