GENERAL INFO
| Title: | Cyphenothrin_RR_CONF242_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420548 |
| 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 | 1.348056 |
| O1 | C15 | 1.415562 |
| O2 | C11 | 1.203935 |
| O3 | C23 | 1.369351 |
| O3 | C20 | 1.364104 |
| N4 | C17 | 1.148402 |
| C5 | C9 | 1.509610 |
| C5 | C6 | 1.497286 |
| C5 | C8 | 1.509199 |
| C5 | C7 | 1.522233 |
| C6 | H29 | 1.084675 |
| C6 | C7 | 1.518198 |
| C6 | C10 | 1.476205 |
| C7 | H30 | 1.084333 |
| C7 | C11 | 1.468086 |
| C8 | H31 | 1.087934 |
| C8 | H32 | 1.092006 |
| C8 | H33 | 1.092289 |
| C9 | H36 | 1.089184 |
| C9 | H35 | 1.092086 |
| C9 | H34 | 1.091881 |
| C10 | C12 | 1.337183 |
| C10 | H37 | 1.086220 |
| C12 | C14 | 1.499409 |
| C12 | C13 | 1.498578 |
| C13 | H40 | 1.093756 |
| C13 | H38 | 1.092879 |
| C13 | H39 | 1.088529 |
| C14 | H42 | 1.093614 |
| C14 | H43 | 1.090079 |
| C14 | H41 | 1.093357 |
| C15 | C17 | 1.465338 |
| C15 | C16 | 1.514262 |
| C15 | H44 | 1.095624 |
| C16 | C19 | 1.389654 |
| C16 | C18 | 1.386579 |
| C18 | H45 | 1.083892 |
| C18 | C20 | 1.389418 |
| C19 | C21 | 1.386414 |
| C19 | H46 | 1.082147 |
| C20 | C22 | 1.387077 |
| C21 | C22 | 1.386509 |
| C21 | H47 | 1.081971 |
| C22 | H48 | 1.082669 |
| C23 | C24 | 1.387694 |
| C23 | C25 | 1.390012 |
| C24 | C26 | 1.387386 |
| C24 | H49 | 1.082897 |
| C25 | C27 | 1.387405 |
| C25 | H50 | 1.082891 |
| C26 | C28 | 1.388103 |
| C26 | H51 | 1.082423 |
| C27 | C28 | 1.388327 |
| C27 | H52 | 1.082450 |
| C28 | H53 | 1.081994 |
Solvation input
| CPCM Dielectric | -0.03123112Eh |
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 | -1210.10728248 | Eh |
| Nuclear Repulsion | 2414.00119566 | Eh |
| Electronic Energy | -3624.10847814 | Eh |
| One Electron Energy | -6439.34939989 | Eh |
| Two Electron Energy | 2815.24092175 | Eh |
| Potential Energy | -2414.80931928 | Eh |
| Kinetic Energy | 1204.70203680 | Eh |
| Virial Ratio | 2.00448679 | |
| Dispersion correction | -0.024737607 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.27092 | -18.86157 | 0.40935 |
| y | 31.05931 | -30.26243 | 0.79688 |
| z | 16.47678 | -15.25969 | 1.21709 |
| μ [Debye] | 3.84131 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10728248 | Eh |
| Final Single Point Energy | -1210.13202009 | |
| CPCM Dielectric | -0.03123112 | Eh |
| Nuclear Repulsion | 2414.00119566 | Eh |
| Dispersion correction | -0.024737607 | Eh |
Report data
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