GENERAL INFO
| Title: | Cyphenothrin_RR_CONF147_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458590 |
| 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 | 1.347128 |
| O1 | C15 | 1.421000 |
| O2 | C11 | 1.205195 |
| O3 | C20 | 1.362314 |
| O3 | C23 | 1.370395 |
| N4 | C17 | 1.148325 |
| C5 | C7 | 1.525430 |
| C5 | C9 | 1.509194 |
| C5 | C8 | 1.508820 |
| C5 | C6 | 1.488671 |
| C6 | C7 | 1.516366 |
| C6 | C10 | 1.486987 |
| C6 | H29 | 1.088120 |
| C7 | H30 | 1.084108 |
| C7 | C11 | 1.467112 |
| C8 | H31 | 1.092262 |
| C8 | H33 | 1.088043 |
| C8 | H32 | 1.092514 |
| C9 | H36 | 1.090239 |
| C9 | H35 | 1.092187 |
| C9 | H34 | 1.092035 |
| C10 | H37 | 1.086715 |
| C10 | C12 | 1.335581 |
| C12 | C14 | 1.497686 |
| C12 | C13 | 1.497526 |
| C13 | H40 | 1.093799 |
| C13 | H38 | 1.092913 |
| C13 | H39 | 1.088416 |
| C14 | H43 | 1.093272 |
| C14 | H41 | 1.093469 |
| C14 | H42 | 1.090015 |
| C15 | H44 | 1.094811 |
| C15 | C17 | 1.465265 |
| C15 | C16 | 1.510217 |
| C16 | C19 | 1.386029 |
| C16 | C18 | 1.390196 |
| C18 | C20 | 1.386866 |
| C18 | H45 | 1.083969 |
| C19 | H46 | 1.082455 |
| C19 | C21 | 1.388200 |
| C20 | C22 | 1.390376 |
| C21 | H47 | 1.081939 |
| C21 | C22 | 1.384351 |
| C22 | H48 | 1.082772 |
| C23 | C24 | 1.386629 |
| C23 | C25 | 1.389806 |
| C24 | C26 | 1.388087 |
| C24 | H49 | 1.082795 |
| C25 | H50 | 1.083399 |
| C25 | C27 | 1.387063 |
| C26 | C28 | 1.387496 |
| C26 | H51 | 1.082400 |
| C27 | H52 | 1.082578 |
| C27 | C28 | 1.388887 |
| C28 | H53 | 1.082034 |
Solvation input
| CPCM Dielectric | -0.03026024Eh |
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 | -1210.10551543 | Eh |
| Nuclear Repulsion | 2536.31498380 | Eh |
| Electronic Energy | -3746.42049923 | Eh |
| One Electron Energy | -6683.73567555 | Eh |
| Two Electron Energy | 2937.31517632 | Eh |
| Potential Energy | -2414.81913381 | Eh |
| Kinetic Energy | 1204.71361838 | Eh |
| Virial Ratio | 2.00447567 | |
| Dispersion correction | -0.027658839 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.32339 | -26.92547 | 1.39792 |
| y | 19.71153 | -19.17383 | 0.53770 |
| z | -3.25590 | 2.11174 | -1.14416 |
| μ [Debye] | 4.79074 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10551543 | Eh |
| Final Single Point Energy | -1210.13317427 | |
| CPCM Dielectric | -0.03026024 | Eh |
| Nuclear Repulsion | 2536.3149838 | Eh |
| Dispersion correction | -0.027658839 | Eh |
Report data
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