GENERAL INFO
| Title: | Cyphenothrin_RR_CONF266_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458638 |
| 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 | 1.347781 |
| O1 | C15 | 1.423578 |
| O2 | C11 | 1.205668 |
| O3 | C23 | 1.370081 |
| O3 | C20 | 1.363923 |
| N4 | C17 | 1.148501 |
| C5 | C8 | 1.508941 |
| C5 | C9 | 1.509879 |
| C5 | C7 | 1.525128 |
| C5 | C6 | 1.487719 |
| C6 | C10 | 1.486158 |
| C6 | H29 | 1.087862 |
| C6 | C7 | 1.520204 |
| C7 | H30 | 1.083788 |
| C7 | C11 | 1.466822 |
| C8 | H32 | 1.091693 |
| C8 | H31 | 1.087262 |
| C8 | H33 | 1.091855 |
| C9 | H34 | 1.091506 |
| C9 | H36 | 1.089939 |
| C9 | H35 | 1.092050 |
| C10 | H37 | 1.086584 |
| C10 | C12 | 1.335381 |
| C12 | C13 | 1.497757 |
| C12 | C14 | 1.497800 |
| C13 | H40 | 1.092933 |
| C13 | H38 | 1.088714 |
| C13 | H39 | 1.093790 |
| C14 | H42 | 1.090008 |
| C14 | H43 | 1.093134 |
| C14 | H41 | 1.093312 |
| C15 | C17 | 1.464113 |
| C15 | C16 | 1.508176 |
| C15 | H44 | 1.094083 |
| C16 | C19 | 1.388425 |
| C16 | C18 | 1.389855 |
| C18 | H45 | 1.084331 |
| C18 | C20 | 1.387465 |
| C19 | H46 | 1.082195 |
| C19 | C21 | 1.387378 |
| C20 | C22 | 1.388896 |
| C21 | H47 | 1.081953 |
| C21 | C22 | 1.385409 |
| C22 | H48 | 1.082757 |
| C23 | C24 | 1.388067 |
| C23 | C25 | 1.390030 |
| C24 | H49 | 1.083014 |
| C24 | C26 | 1.387494 |
| C25 | C27 | 1.387442 |
| C25 | H50 | 1.082879 |
| C26 | H51 | 1.082465 |
| C26 | C28 | 1.388075 |
| C27 | C28 | 1.388467 |
| C27 | H52 | 1.082525 |
| C28 | H53 | 1.082018 |
Solvation input
| CPCM Dielectric | -0.02794938Eh |
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 | -1210.10599949 | Eh |
| Nuclear Repulsion | 2447.24040140 | Eh |
| Electronic Energy | -3657.34640089 | Eh |
| One Electron Energy | -6506.02601148 | Eh |
| Two Electron Energy | 2848.67961058 | Eh |
| Potential Energy | -2414.81226676 | Eh |
| Kinetic Energy | 1204.70626728 | Eh |
| Virial Ratio | 2.00448220 | |
| Dispersion correction | -0.025315882 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.44474 | -21.05269 | 0.39205 |
| y | 26.91969 | -26.22552 | 0.69417 |
| z | -0.82508 | -0.18971 | -1.01479 |
| μ [Debye] | 3.28017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10599949 | Eh |
| Final Single Point Energy | -1210.13131537 | |
| CPCM Dielectric | -0.02794938 | Eh |
| Nuclear Repulsion | 2447.2404014 | Eh |
| Dispersion correction | -0.025315882 | Eh |
Report data
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