GENERAL INFO
| Title: | Cyphenothrin_RR_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458732 |
| 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 | 1.350887 |
| O1 | C15 | 1.416875 |
| O2 | C11 | 1.203468 |
| O3 | C23 | 1.369334 |
| O3 | C20 | 1.362308 |
| N4 | C17 | 1.148353 |
| C5 | C6 | 1.498459 |
| C5 | C9 | 1.508116 |
| C5 | C8 | 1.508352 |
| C5 | C7 | 1.525086 |
| C6 | C10 | 1.484892 |
| C6 | H29 | 1.086495 |
| C6 | C7 | 1.507120 |
| C7 | H30 | 1.085016 |
| C7 | C11 | 1.469348 |
| C8 | H31 | 1.091397 |
| C8 | H33 | 1.087710 |
| C8 | H32 | 1.092540 |
| C9 | H34 | 1.089286 |
| C9 | H36 | 1.091945 |
| C9 | H35 | 1.091433 |
| C10 | H37 | 1.086393 |
| C10 | C12 | 1.335452 |
| C12 | C13 | 1.497847 |
| C12 | C14 | 1.498344 |
| C13 | H39 | 1.093751 |
| C13 | H40 | 1.093365 |
| C13 | H38 | 1.089620 |
| C14 | H42 | 1.093367 |
| C14 | H41 | 1.093377 |
| C14 | H43 | 1.090236 |
| C15 | H44 | 1.095655 |
| C15 | C16 | 1.516925 |
| C15 | C17 | 1.464946 |
| C16 | C19 | 1.388825 |
| C16 | C18 | 1.390011 |
| C18 | H45 | 1.082369 |
| C18 | C20 | 1.387913 |
| C19 | H46 | 1.082506 |
| C19 | C21 | 1.387575 |
| C20 | C22 | 1.388580 |
| C21 | C22 | 1.383629 |
| C21 | H47 | 1.081987 |
| C22 | H48 | 1.082551 |
| C23 | C25 | 1.387701 |
| C23 | C24 | 1.390079 |
| C24 | C26 | 1.387409 |
| C24 | H49 | 1.082941 |
| C25 | H50 | 1.083072 |
| C25 | C27 | 1.387490 |
| C26 | H51 | 1.082463 |
| C26 | C28 | 1.388577 |
| C27 | H52 | 1.082451 |
| C27 | C28 | 1.387948 |
| C28 | H53 | 1.082032 |
Solvation input
| CPCM Dielectric | -0.02827193Eh |
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 | -1210.10548010 | Eh |
| Nuclear Repulsion | 2526.82236177 | Eh |
| Electronic Energy | -3736.92784187 | Eh |
| One Electron Energy | -6664.53410746 | Eh |
| Two Electron Energy | 2927.60626559 | Eh |
| Potential Energy | -2414.79631702 | Eh |
| Kinetic Energy | 1204.69083692 | Eh |
| Virial Ratio | 2.00449463 | |
| Dispersion correction | -0.028364462 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.42556 | -35.55539 | 1.87017 |
| y | 9.38368 | -10.54605 | -1.16238 |
| z | 3.95807 | -4.10603 | -0.14797 |
| μ [Debye] | 5.60958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1054801 | Eh |
| Final Single Point Energy | -1210.13384457 | |
| CPCM Dielectric | -0.02827193 | Eh |
| Nuclear Repulsion | 2526.82236177 | Eh |
| Dispersion correction | -0.028364462 | Eh |
Report data
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