GENERAL INFO
| Title: | Cyphenothrin_RR_CONF422_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413663 |
| 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 | C15 | 1.416441 |
| O1 | C11 | 1.349128 |
| O2 | C11 | 1.204698 |
| O3 | C20 | 1.363432 |
| O3 | C23 | 1.368978 |
| N4 | C17 | 1.148581 |
| C5 | C9 | 1.510558 |
| C5 | C7 | 1.522327 |
| C5 | C8 | 1.509447 |
| C5 | C6 | 1.488362 |
| C6 | C7 | 1.521958 |
| C6 | H29 | 1.088072 |
| C6 | C10 | 1.486078 |
| C7 | H30 | 1.083754 |
| C7 | C11 | 1.466929 |
| C8 | H32 | 1.091896 |
| C8 | H31 | 1.087291 |
| C8 | H33 | 1.091702 |
| C9 | H34 | 1.092027 |
| C9 | H35 | 1.090167 |
| C9 | H36 | 1.091642 |
| C10 | H37 | 1.086860 |
| C10 | C12 | 1.335289 |
| C12 | C14 | 1.497985 |
| C12 | C13 | 1.497746 |
| C13 | H38 | 1.092916 |
| C13 | H39 | 1.088271 |
| C13 | H40 | 1.093553 |
| C14 | H43 | 1.090009 |
| C14 | H41 | 1.093148 |
| C14 | H42 | 1.093453 |
| C15 | C16 | 1.512383 |
| C15 | C17 | 1.464967 |
| C15 | H44 | 1.095167 |
| C16 | C19 | 1.390345 |
| C16 | C18 | 1.386542 |
| C18 | C20 | 1.389859 |
| C18 | H45 | 1.083836 |
| C19 | C21 | 1.385615 |
| C19 | H46 | 1.082180 |
| C20 | C22 | 1.386829 |
| C21 | H47 | 1.081985 |
| C21 | C22 | 1.386791 |
| C22 | H48 | 1.082653 |
| C23 | C24 | 1.387492 |
| C23 | C25 | 1.389512 |
| C24 | H49 | 1.082900 |
| C24 | C26 | 1.387440 |
| C25 | H50 | 1.083013 |
| C25 | C27 | 1.387575 |
| C26 | C28 | 1.387893 |
| C26 | H51 | 1.082355 |
| C27 | C28 | 1.388532 |
| C27 | H52 | 1.082398 |
| C28 | H53 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.02946675Eh |
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 | -1210.10504943 | Eh |
| Nuclear Repulsion | 2450.58682988 | Eh |
| Electronic Energy | -3660.69187931 | Eh |
| One Electron Energy | -6512.44878046 | Eh |
| Two Electron Energy | 2851.75690114 | Eh |
| Potential Energy | -2414.81724415 | Eh |
| Kinetic Energy | 1204.71219472 | Eh |
| Virial Ratio | 2.00447647 | |
| Dispersion correction | -0.025378418 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.42967 | -21.96446 | 1.46520 |
| y | 26.74273 | -26.47472 | 0.26801 |
| z | 9.00893 | -7.88227 | 1.12666 |
| μ [Debye] | 4.74712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10504943 | Eh |
| Final Single Point Energy | -1210.13042785 | |
| CPCM Dielectric | -0.02946675 | Eh |
| Nuclear Repulsion | 2450.58682988 | Eh |
| Dispersion correction | -0.025378418 | Eh |
Report data
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