GENERAL INFO
| Title: | Cyphenothrin_RR_CONF115_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420607 |
| 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 | 1.345713 |
| O1 | C15 | 1.422617 |
| O2 | C11 | 1.204511 |
| O3 | C20 | 1.363580 |
| O3 | C23 | 1.369444 |
| N4 | C17 | 1.148606 |
| C5 | C7 | 1.522764 |
| C5 | C8 | 1.509280 |
| C5 | C6 | 1.500166 |
| C5 | C9 | 1.508423 |
| C6 | C7 | 1.511198 |
| C6 | H29 | 1.085321 |
| C6 | C10 | 1.480605 |
| C7 | H30 | 1.084869 |
| C7 | C11 | 1.470005 |
| C8 | H32 | 1.091839 |
| C8 | H31 | 1.088287 |
| C8 | H33 | 1.092360 |
| C9 | H34 | 1.092195 |
| C9 | H35 | 1.089392 |
| C9 | H36 | 1.091762 |
| C10 | H37 | 1.086394 |
| C10 | C12 | 1.336351 |
| C12 | C14 | 1.499298 |
| C12 | C13 | 1.497991 |
| C13 | H39 | 1.093334 |
| C13 | H40 | 1.088806 |
| C13 | H38 | 1.093722 |
| C14 | H41 | 1.093409 |
| C14 | H42 | 1.090088 |
| C14 | H43 | 1.093553 |
| C15 | H44 | 1.094787 |
| C15 | C17 | 1.464983 |
| C15 | C16 | 1.510954 |
| C16 | C19 | 1.390408 |
| C16 | C18 | 1.385632 |
| C18 | C20 | 1.389386 |
| C18 | H45 | 1.083242 |
| C19 | C21 | 1.385437 |
| C19 | H46 | 1.083086 |
| C20 | C22 | 1.386893 |
| C21 | H47 | 1.081982 |
| C21 | C22 | 1.387278 |
| C22 | H48 | 1.082676 |
| C23 | C25 | 1.387846 |
| C23 | C24 | 1.390216 |
| C24 | H49 | 1.083158 |
| C24 | C26 | 1.387570 |
| C25 | H50 | 1.082953 |
| C25 | C27 | 1.387346 |
| C26 | C28 | 1.388399 |
| C26 | H51 | 1.082409 |
| C27 | H52 | 1.082435 |
| C27 | C28 | 1.387984 |
| C28 | H53 | 1.081972 |
Solvation input
| CPCM Dielectric | -0.03019968Eh |
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 | -1210.10698355 | Eh |
| Nuclear Repulsion | 2477.23094563 | Eh |
| Electronic Energy | -3687.33792917 | Eh |
| One Electron Energy | -6565.80762230 | Eh |
| Two Electron Energy | 2878.46969313 | Eh |
| Potential Energy | -2414.81247888 | Eh |
| Kinetic Energy | 1204.70549533 | Eh |
| Virial Ratio | 2.00448366 | |
| Dispersion correction | -0.025913929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.68424 | -31.82210 | 1.86214 |
| y | 17.43837 | -17.52857 | -0.09020 |
| z | 15.31748 | -14.14728 | 1.17020 |
| μ [Debye] | 5.59489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10698355 | Eh |
| Final Single Point Energy | -1210.13289748 | |
| CPCM Dielectric | -0.03019968 | Eh |
| Nuclear Repulsion | 2477.23094563 | Eh |
| Dispersion correction | -0.025913929 | Eh |
Report data
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