GENERAL INFO
| Title: | Cyphenothrin_RR_CONF284_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458644 |
| 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 | C15 | 1.417246 |
| O1 | C11 | 1.348838 |
| O2 | C11 | 1.204312 |
| O3 | C23 | 1.369970 |
| O3 | C20 | 1.362602 |
| N4 | C17 | 1.148677 |
| C5 | C6 | 1.492519 |
| C5 | C9 | 1.509357 |
| C5 | C7 | 1.525746 |
| C5 | C8 | 1.509523 |
| C6 | H29 | 1.085967 |
| C6 | C10 | 1.481545 |
| C6 | C7 | 1.516881 |
| C7 | H30 | 1.084256 |
| C7 | C11 | 1.467970 |
| C8 | H33 | 1.092310 |
| C8 | H32 | 1.092034 |
| C8 | H31 | 1.088236 |
| C9 | H36 | 1.089473 |
| C9 | H35 | 1.092054 |
| C9 | H34 | 1.091695 |
| C10 | H37 | 1.085777 |
| C10 | C12 | 1.336236 |
| C12 | C13 | 1.497685 |
| C12 | C14 | 1.498365 |
| C13 | H38 | 1.093375 |
| C13 | H39 | 1.093475 |
| C13 | H40 | 1.088991 |
| C14 | H43 | 1.090086 |
| C14 | H42 | 1.093407 |
| C14 | H41 | 1.093426 |
| C15 | H44 | 1.095223 |
| C15 | C17 | 1.464650 |
| C15 | C16 | 1.514357 |
| C16 | C18 | 1.388056 |
| C16 | C19 | 1.387062 |
| C18 | H45 | 1.083514 |
| C18 | C20 | 1.387004 |
| C19 | C21 | 1.387524 |
| C19 | H46 | 1.082657 |
| C20 | C22 | 1.390738 |
| C21 | C22 | 1.386183 |
| C21 | H47 | 1.082002 |
| C22 | H48 | 1.082450 |
| C23 | C24 | 1.386794 |
| C23 | C25 | 1.389436 |
| C24 | H49 | 1.082949 |
| C24 | C26 | 1.388014 |
| C25 | C27 | 1.387259 |
| C25 | H50 | 1.083115 |
| C26 | C28 | 1.387695 |
| C26 | H51 | 1.082377 |
| C27 | H52 | 1.082448 |
| C27 | C28 | 1.388877 |
| C28 | H53 | 1.082026 |
Solvation input
| CPCM Dielectric | -0.03022183Eh |
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 | -1210.10576223 | Eh |
| Nuclear Repulsion | 2462.97494255 | Eh |
| Electronic Energy | -3673.08070478 | Eh |
| One Electron Energy | -6537.42257385 | Eh |
| Two Electron Energy | 2864.34186907 | Eh |
| Potential Energy | -2414.80890236 | Eh |
| Kinetic Energy | 1204.70314013 | Eh |
| Virial Ratio | 2.00448461 | |
| Dispersion correction | -0.026045017 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.95751 | -24.85553 | 1.10199 |
| y | 19.37637 | -19.65957 | -0.28319 |
| z | -3.24578 | 2.03440 | -1.21138 |
| μ [Debye] | 4.22429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10576223 | Eh |
| Final Single Point Energy | -1210.13180724 | |
| CPCM Dielectric | -0.03022183 | Eh |
| Nuclear Repulsion | 2462.97494255 | Eh |
| Dispersion correction | -0.026045017 | Eh |
Report data
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