GENERAL INFO
| Title: | Cyphenothrin_RR_CONF434_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458705 |
| 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 | 1.347530 |
| O1 | C15 | 1.418715 |
| O2 | C11 | 1.205067 |
| O3 | C23 | 1.369231 |
| O3 | C20 | 1.362290 |
| N4 | C17 | 1.148105 |
| C5 | C9 | 1.509633 |
| C5 | C7 | 1.526442 |
| C5 | C8 | 1.508587 |
| C5 | C6 | 1.489180 |
| C6 | C10 | 1.486723 |
| C6 | C7 | 1.515568 |
| C6 | H29 | 1.087935 |
| C7 | H30 | 1.084248 |
| C7 | C11 | 1.467480 |
| C8 | H32 | 1.091726 |
| C8 | H33 | 1.091941 |
| C8 | H31 | 1.087735 |
| C9 | H35 | 1.089967 |
| C9 | H36 | 1.091451 |
| C9 | H34 | 1.092147 |
| C10 | H37 | 1.086693 |
| C10 | C12 | 1.335290 |
| C12 | C14 | 1.497959 |
| C12 | C13 | 1.497800 |
| C13 | H40 | 1.092914 |
| C13 | H38 | 1.088821 |
| C13 | H39 | 1.094001 |
| C14 | H42 | 1.093377 |
| C14 | H41 | 1.093294 |
| C14 | H43 | 1.090030 |
| C15 | H44 | 1.095270 |
| C15 | C17 | 1.465618 |
| C15 | C16 | 1.512393 |
| C16 | C18 | 1.385688 |
| C16 | C19 | 1.389735 |
| C18 | H45 | 1.083655 |
| C18 | C20 | 1.388671 |
| C19 | H46 | 1.082624 |
| C19 | C21 | 1.386117 |
| C20 | C22 | 1.388946 |
| C21 | C22 | 1.387379 |
| C21 | H47 | 1.081926 |
| C22 | H48 | 1.082448 |
| C23 | C24 | 1.387489 |
| C23 | C25 | 1.389678 |
| C24 | H49 | 1.082935 |
| C24 | C26 | 1.387526 |
| C25 | C27 | 1.387540 |
| C25 | H50 | 1.083115 |
| C26 | C28 | 1.387784 |
| C26 | H51 | 1.082481 |
| C27 | H52 | 1.082390 |
| C27 | C28 | 1.388786 |
| C28 | H53 | 1.082055 |
Solvation input
| CPCM Dielectric | -0.03004244Eh |
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 | -1210.10599350 | Eh |
| Nuclear Repulsion | 2430.03043419 | Eh |
| Electronic Energy | -3640.13642769 | Eh |
| One Electron Energy | -6471.41746092 | Eh |
| Two Electron Energy | 2831.28103323 | Eh |
| Potential Energy | -2414.81152763 | Eh |
| Kinetic Energy | 1204.70553413 | Eh |
| Virial Ratio | 2.00448280 | |
| Dispersion correction | -0.025488648 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.56516 | -24.65735 | 1.90781 |
| y | 23.04091 | -23.35503 | -0.31412 |
| z | 8.42603 | -7.58470 | 0.84133 |
| μ [Debye] | 5.35967 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1059935 | Eh |
| Final Single Point Energy | -1210.13148215 | |
| CPCM Dielectric | -0.03004244 | Eh |
| Nuclear Repulsion | 2430.03043419 | Eh |
| Dispersion correction | -0.025488648 | Eh |
Report data
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