GENERAL INFO
| Title: | Cyphenothrin_RR_CONF317_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420522 |
| 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 | 1.342436 |
| O1 | C15 | 1.421891 |
| O2 | C11 | 1.206692 |
| O3 | C20 | 1.364273 |
| O3 | C23 | 1.369033 |
| N4 | C17 | 1.148239 |
| C5 | C6 | 1.488385 |
| C5 | C9 | 1.510630 |
| C5 | C7 | 1.522472 |
| C5 | C8 | 1.510055 |
| C6 | C10 | 1.483799 |
| C6 | C7 | 1.525743 |
| C6 | H29 | 1.086427 |
| C7 | C11 | 1.468520 |
| C7 | H30 | 1.084078 |
| C8 | H33 | 1.091738 |
| C8 | H32 | 1.091962 |
| C8 | H31 | 1.087404 |
| C9 | H36 | 1.091628 |
| C9 | H34 | 1.091987 |
| C9 | H35 | 1.090020 |
| C10 | C12 | 1.336218 |
| C10 | H37 | 1.086201 |
| C12 | C14 | 1.497113 |
| C12 | C13 | 1.498992 |
| C13 | H40 | 1.092375 |
| C13 | H38 | 1.094035 |
| C13 | H39 | 1.089142 |
| C14 | H41 | 1.093587 |
| C14 | H43 | 1.090015 |
| C14 | H42 | 1.093308 |
| C15 | C16 | 1.510188 |
| C15 | H44 | 1.094724 |
| C15 | C17 | 1.464394 |
| C16 | C19 | 1.391023 |
| C16 | C18 | 1.385153 |
| C18 | C20 | 1.389197 |
| C18 | H45 | 1.083265 |
| C19 | H46 | 1.083279 |
| C19 | C21 | 1.385293 |
| C20 | C22 | 1.386417 |
| C21 | C22 | 1.387873 |
| C21 | H47 | 1.081994 |
| C22 | H48 | 1.082685 |
| C23 | C24 | 1.388089 |
| C23 | C25 | 1.390128 |
| C24 | H49 | 1.082966 |
| C24 | C26 | 1.387199 |
| C25 | H50 | 1.082883 |
| C25 | C27 | 1.387746 |
| C26 | H51 | 1.082429 |
| C26 | C28 | 1.388070 |
| C27 | H52 | 1.082471 |
| C27 | C28 | 1.388001 |
| C28 | H53 | 1.082008 |
Solvation input
| CPCM Dielectric | -0.03015251Eh |
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 | -1210.10290654 | Eh |
| Nuclear Repulsion | 2524.76981989 | Eh |
| Electronic Energy | -3734.87272643 | Eh |
| One Electron Energy | -6660.69800573 | Eh |
| Two Electron Energy | 2925.82527930 | Eh |
| Potential Energy | -2414.81753795 | Eh |
| Kinetic Energy | 1204.71463141 | Eh |
| Virial Ratio | 2.00447266 | |
| Dispersion correction | -0.027957648 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.89873 | -22.18883 | 1.70990 |
| y | 19.53763 | -19.38218 | 0.15545 |
| z | 10.30886 | -9.82641 | 0.48245 |
| μ [Debye] | 4.53316 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10290654 | Eh |
| Final Single Point Energy | -1210.13086419 | |
| CPCM Dielectric | -0.03015251 | Eh |
| Nuclear Repulsion | 2524.76981989 | Eh |
| Dispersion correction | -0.027957648 | Eh |
Report data
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