GENERAL INFO
| Title: | Cyphenothrin_RR_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458652 |
| 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 | 1.349063 |
| O1 | C15 | 1.414294 |
| O2 | C11 | 1.204377 |
| O3 | C23 | 1.375006 |
| O3 | C20 | 1.359811 |
| N4 | C17 | 1.148477 |
| C5 | C7 | 1.525237 |
| C5 | C9 | 1.509450 |
| C5 | C8 | 1.508481 |
| C5 | C6 | 1.488036 |
| C6 | C7 | 1.519627 |
| C6 | H29 | 1.087221 |
| C6 | C10 | 1.485089 |
| C7 | H30 | 1.083933 |
| C7 | C11 | 1.466724 |
| C8 | H31 | 1.091914 |
| C8 | H33 | 1.091955 |
| C8 | H32 | 1.088184 |
| C9 | H34 | 1.091933 |
| C9 | H36 | 1.090012 |
| C9 | H35 | 1.091982 |
| C10 | C12 | 1.335753 |
| C10 | H37 | 1.086111 |
| C12 | C13 | 1.497040 |
| C12 | C14 | 1.497648 |
| C13 | H38 | 1.088977 |
| C13 | H39 | 1.093528 |
| C13 | H40 | 1.093255 |
| C14 | H42 | 1.093306 |
| C14 | H41 | 1.090041 |
| C14 | H43 | 1.093293 |
| C15 | H44 | 1.095529 |
| C15 | C17 | 1.465931 |
| C15 | C16 | 1.514970 |
| C16 | C19 | 1.385457 |
| C16 | C18 | 1.389866 |
| C18 | H45 | 1.081911 |
| C18 | C20 | 1.388946 |
| C19 | C21 | 1.388354 |
| C19 | H46 | 1.082932 |
| C20 | C22 | 1.391654 |
| C21 | H47 | 1.081862 |
| C21 | C22 | 1.382727 |
| C22 | H48 | 1.082730 |
| C23 | C25 | 1.387086 |
| C23 | C24 | 1.385666 |
| C24 | H49 | 1.082798 |
| C24 | C26 | 1.388410 |
| C25 | C27 | 1.387615 |
| C25 | H50 | 1.082849 |
| C26 | H51 | 1.082158 |
| C26 | C28 | 1.387891 |
| C27 | H52 | 1.082131 |
| C27 | C28 | 1.388660 |
| C28 | H53 | 1.082136 |
Solvation input
| CPCM Dielectric | -0.02984493Eh |
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 | -1210.10547006 | Eh |
| Nuclear Repulsion | 2553.15785784 | Eh |
| Electronic Energy | -3763.26332790 | Eh |
| One Electron Energy | -6717.58310333 | Eh |
| Two Electron Energy | 2954.31977543 | Eh |
| Potential Energy | -2414.82032801 | Eh |
| Kinetic Energy | 1204.71485795 | Eh |
| Virial Ratio | 2.00447460 | |
| Dispersion correction | -0.028395986 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.22704 | -28.53976 | 1.68728 |
| y | 16.84864 | -16.70627 | 0.14237 |
| z | -2.25490 | 1.40906 | -0.84584 |
| μ [Debye] | 4.81107 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10547006 | Eh |
| Final Single Point Energy | -1210.13386605 | |
| CPCM Dielectric | -0.02984493 | Eh |
| Nuclear Repulsion | 2553.15785784 | Eh |
| Dispersion correction | -0.028395986 | Eh |
Report data
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