GENERAL INFO
| Title: | Cyphenothrin_RR_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420593 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.352081 |
| O1 | C15 | 1.410276 |
| O2 | C11 | 1.203858 |
| O3 | C20 | 1.368385 |
| O3 | C23 | 1.367673 |
| N4 | C17 | 1.148513 |
| C5 | C8 | 1.508034 |
| C5 | C9 | 1.508856 |
| C5 | C6 | 1.494172 |
| C5 | C7 | 1.521381 |
| C6 | C10 | 1.485377 |
| C6 | H29 | 1.087318 |
| C6 | C7 | 1.515955 |
| C7 | C11 | 1.467234 |
| C7 | H30 | 1.084590 |
| C8 | H32 | 1.092032 |
| C8 | H33 | 1.091957 |
| C8 | H31 | 1.087662 |
| C9 | H36 | 1.090004 |
| C9 | H34 | 1.091701 |
| C9 | H35 | 1.092331 |
| C10 | H37 | 1.086232 |
| C10 | C12 | 1.335076 |
| C12 | C14 | 1.497319 |
| C12 | C13 | 1.496736 |
| C13 | H38 | 1.089024 |
| C13 | H40 | 1.093515 |
| C13 | H39 | 1.093508 |
| C14 | H41 | 1.093445 |
| C14 | H42 | 1.093491 |
| C14 | H43 | 1.090087 |
| C15 | C16 | 1.518664 |
| C15 | C17 | 1.469677 |
| C15 | H44 | 1.094339 |
| C16 | C19 | 1.390785 |
| C16 | C18 | 1.386810 |
| C18 | H45 | 1.083034 |
| C18 | C20 | 1.388092 |
| C19 | C21 | 1.385863 |
| C19 | H46 | 1.082973 |
| C20 | C22 | 1.383972 |
| C21 | C22 | 1.387310 |
| C21 | H47 | 1.081857 |
| C22 | H48 | 1.082474 |
| C23 | C25 | 1.390210 |
| C23 | C24 | 1.389442 |
| C24 | C26 | 1.386325 |
| C24 | H49 | 1.082949 |
| C25 | H50 | 1.082603 |
| C25 | C27 | 1.388781 |
| C26 | C28 | 1.388651 |
| C26 | H51 | 1.082501 |
| C27 | H52 | 1.082573 |
| C27 | C28 | 1.387257 |
| C28 | H53 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.03296573Eh |
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 | -1210.10334615 | Eh |
| Nuclear Repulsion | 2623.03732340 | Eh |
| Electronic Energy | -3833.14066956 | Eh |
| One Electron Energy | -6857.86646441 | Eh |
| Two Electron Energy | 3024.72579485 | Eh |
| Potential Energy | -2414.81223115 | Eh |
| Kinetic Energy | 1204.70888500 | Eh |
| Virial Ratio | 2.00447781 | |
| Dispersion correction | -0.031537104 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.24019 | -33.46334 | 1.77686 |
| y | 8.25654 | -8.93881 | -0.68227 |
| z | 4.04148 | -5.34868 | -1.30720 |
| μ [Debye] | 5.86901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10334615 | Eh |
| Final Single Point Energy | -1210.13488326 | |
| CPCM Dielectric | -0.03296573 | Eh |
| Nuclear Repulsion | 2623.0373234 | Eh |
| Dispersion correction | -0.031537104 | Eh |
Report data
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