GENERAL INFO
| Title: | Cyphenothrin_RR_CONF973_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413559 |
| 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 | C15 | 1.413754 |
| O1 | C11 | 1.345283 |
| O2 | C11 | 1.205272 |
| O3 | C20 | 1.360681 |
| O3 | C23 | 1.372389 |
| N4 | C17 | 1.148351 |
| C5 | C6 | 1.497138 |
| C5 | C9 | 1.509717 |
| C5 | C8 | 1.509216 |
| C5 | C7 | 1.521428 |
| C6 | H29 | 1.084439 |
| C6 | C10 | 1.478330 |
| C6 | C7 | 1.520760 |
| C7 | C11 | 1.469177 |
| C7 | H30 | 1.084705 |
| C8 | H32 | 1.087515 |
| C8 | H31 | 1.091582 |
| C8 | H33 | 1.092028 |
| C9 | H35 | 1.089351 |
| C9 | H34 | 1.091989 |
| C9 | H36 | 1.091877 |
| C10 | H37 | 1.086341 |
| C10 | C12 | 1.336799 |
| C12 | C13 | 1.498413 |
| C12 | C14 | 1.498909 |
| C13 | H38 | 1.092934 |
| C13 | H39 | 1.088286 |
| C13 | H40 | 1.093473 |
| C14 | H43 | 1.093455 |
| C14 | H41 | 1.093486 |
| C14 | H42 | 1.090068 |
| C15 | C17 | 1.469132 |
| C15 | H44 | 1.093881 |
| C15 | C16 | 1.517978 |
| C16 | C19 | 1.387081 |
| C16 | C18 | 1.390555 |
| C18 | H45 | 1.081179 |
| C18 | C20 | 1.388164 |
| C19 | H46 | 1.082383 |
| C19 | C21 | 1.388801 |
| C20 | C22 | 1.390452 |
| C21 | C22 | 1.382651 |
| C21 | H47 | 1.082043 |
| C22 | H48 | 1.082666 |
| C23 | C24 | 1.388925 |
| C23 | C25 | 1.386222 |
| C24 | C26 | 1.387086 |
| C24 | H49 | 1.083191 |
| C25 | H50 | 1.082861 |
| C25 | C27 | 1.388823 |
| C26 | C28 | 1.389439 |
| C26 | H51 | 1.082395 |
| C27 | C28 | 1.387337 |
| C27 | H52 | 1.082331 |
| C28 | H53 | 1.082095 |
Solvation input
| CPCM Dielectric | -0.03482651Eh |
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 | -1210.10261299 | Eh |
| Nuclear Repulsion | 2558.99000846 | Eh |
| Electronic Energy | -3769.09262145 | Eh |
| One Electron Energy | -6729.08118183 | Eh |
| Two Electron Energy | 2959.98856037 | Eh |
| Potential Energy | -2414.80649107 | Eh |
| Kinetic Energy | 1204.70387808 | Eh |
| Virial Ratio | 2.00448138 | |
| Dispersion correction | -0.028907973 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.00336 | -31.56639 | 2.43697 |
| y | 12.32238 | -13.31561 | -0.99324 |
| z | -0.89865 | -1.07892 | -1.97757 |
| μ [Debye] | 8.36717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10261299 | Eh |
| Final Single Point Energy | -1210.13152097 | |
| CPCM Dielectric | -0.03482651 | Eh |
| Nuclear Repulsion | 2558.99000846 | Eh |
| Dispersion correction | -0.028907973 | Eh |
Report data
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