GENERAL INFO
| Title: | Cyphenothrin_RR_CONF626_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458747 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.347489 |
| O1 | C15 | 1.422934 |
| O2 | C11 | 1.205604 |
| O3 | C23 | 1.370708 |
| O3 | C20 | 1.362553 |
| N4 | C17 | 1.148387 |
| C5 | C7 | 1.523473 |
| C5 | C9 | 1.510659 |
| C5 | C8 | 1.509256 |
| C5 | C6 | 1.487915 |
| C6 | C10 | 1.482936 |
| C6 | H29 | 1.086601 |
| C6 | C7 | 1.525764 |
| C7 | H30 | 1.083755 |
| C7 | C11 | 1.466713 |
| C8 | H32 | 1.091992 |
| C8 | H31 | 1.087435 |
| C8 | H33 | 1.091848 |
| C9 | H35 | 1.089835 |
| C9 | H36 | 1.091634 |
| C9 | H34 | 1.092049 |
| C10 | H37 | 1.085990 |
| C10 | C12 | 1.336177 |
| C12 | C13 | 1.497473 |
| C12 | C14 | 1.497873 |
| C13 | H40 | 1.093310 |
| C13 | H38 | 1.088835 |
| C13 | H39 | 1.092570 |
| C14 | H43 | 1.090075 |
| C14 | H42 | 1.093478 |
| C14 | H41 | 1.093321 |
| C15 | C16 | 1.509570 |
| C15 | H44 | 1.094347 |
| C15 | C17 | 1.464710 |
| C16 | C18 | 1.386292 |
| C16 | C19 | 1.391100 |
| C18 | H45 | 1.083307 |
| C18 | C20 | 1.389367 |
| C19 | H46 | 1.083122 |
| C19 | C21 | 1.384777 |
| C20 | C22 | 1.388846 |
| C21 | H47 | 1.081978 |
| C21 | C22 | 1.387544 |
| C22 | H48 | 1.082423 |
| C23 | C24 | 1.386381 |
| C23 | C25 | 1.389517 |
| C24 | H49 | 1.082770 |
| C24 | C26 | 1.388055 |
| C25 | C27 | 1.386871 |
| C25 | H50 | 1.083024 |
| C26 | C28 | 1.387525 |
| C26 | H51 | 1.082290 |
| C27 | H52 | 1.082344 |
| C27 | C28 | 1.388908 |
| C28 | H53 | 1.082005 |
Solvation input
| CPCM Dielectric | -0.02898733Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1210.10624168 | Eh |
| Nuclear Repulsion | 2425.91364177 | Eh |
| Electronic Energy | -3636.01988345 | Eh |
| One Electron Energy | -6463.23792405 | Eh |
| Two Electron Energy | 2827.21804060 | Eh |
| Potential Energy | -2414.81529962 | Eh |
| Kinetic Energy | 1204.70905794 | Eh |
| Virial Ratio | 2.00448007 | |
| Dispersion correction | -0.024697247 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.51344 | -25.64190 | 1.87154 |
| y | 21.20566 | -21.94607 | -0.74040 |
| z | 7.33760 | -6.64751 | 0.69009 |
| μ [Debye] | 5.40816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10624168 | Eh |
| Final Single Point Energy | -1210.13093893 | |
| CPCM Dielectric | -0.02898733 | Eh |
| Nuclear Repulsion | 2425.91364177 | Eh |
| Dispersion correction | -0.024697247 | Eh |
Report data
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