GENERAL INFO
| Title: | Cyphenothrin_RR_CONF171_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458601 |
| 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 | C15 | 1.414344 |
| O1 | C11 | 1.346436 |
| O2 | C11 | 1.205021 |
| O3 | C23 | 1.369782 |
| O3 | C20 | 1.365154 |
| N4 | C17 | 1.148461 |
| C5 | C9 | 1.510176 |
| C5 | C8 | 1.508488 |
| C5 | C6 | 1.497978 |
| C5 | C7 | 1.522241 |
| C6 | H29 | 1.084125 |
| C6 | C10 | 1.478225 |
| C6 | C7 | 1.518652 |
| C7 | C11 | 1.470673 |
| C7 | H30 | 1.084761 |
| C8 | H32 | 1.092279 |
| C8 | H31 | 1.092070 |
| C8 | H33 | 1.087951 |
| C9 | H34 | 1.092055 |
| C9 | H35 | 1.089300 |
| C9 | H36 | 1.091309 |
| C10 | H37 | 1.086297 |
| C10 | C12 | 1.336844 |
| C12 | C13 | 1.498251 |
| C12 | C14 | 1.499384 |
| C13 | H40 | 1.093332 |
| C13 | H38 | 1.088424 |
| C13 | H39 | 1.093716 |
| C14 | H42 | 1.093422 |
| C14 | H41 | 1.090152 |
| C14 | H43 | 1.093451 |
| C15 | C16 | 1.517262 |
| C15 | H44 | 1.093958 |
| C15 | C17 | 1.469306 |
| C16 | C19 | 1.389655 |
| C16 | C18 | 1.386322 |
| C18 | H45 | 1.082215 |
| C18 | C20 | 1.387720 |
| C19 | H46 | 1.082628 |
| C19 | C21 | 1.386892 |
| C20 | C22 | 1.385887 |
| C21 | H47 | 1.081929 |
| C21 | C22 | 1.385948 |
| C22 | H48 | 1.082554 |
| C23 | C24 | 1.387486 |
| C23 | C25 | 1.391112 |
| C24 | H49 | 1.082956 |
| C24 | C26 | 1.387903 |
| C25 | H50 | 1.082835 |
| C25 | C27 | 1.387275 |
| C26 | C28 | 1.387642 |
| C26 | H51 | 1.082391 |
| C27 | H52 | 1.082498 |
| C27 | C28 | 1.388810 |
| C28 | H53 | 1.082061 |
Solvation input
| CPCM Dielectric | -0.03330908Eh |
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 | -1210.10233954 | Eh |
| Nuclear Repulsion | 2587.51099991 | Eh |
| Electronic Energy | -3797.61333944 | Eh |
| One Electron Energy | -6786.16673181 | Eh |
| Two Electron Energy | 2988.55339236 | Eh |
| Potential Energy | -2414.80728149 | Eh |
| Kinetic Energy | 1204.70494195 | Eh |
| Virial Ratio | 2.00448027 | |
| Dispersion correction | -0.030337818 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.16081 | -31.34701 | 1.81379 |
| y | 14.12443 | -14.16955 | -0.04512 |
| z | -2.13899 | 0.11511 | -2.02388 |
| μ [Debye] | 6.90880 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10233954 | Eh |
| Final Single Point Energy | -1210.13267735 | |
| CPCM Dielectric | -0.03330908 | Eh |
| Nuclear Repulsion | 2587.51099991 | Eh |
| Dispersion correction | -0.030337818 | Eh |
Report data
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