GENERAL INFO
| Title: | Cyphenothrin_RR_CONF487_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458722 |
| 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 | 1.347534 |
| O1 | C15 | 1.416505 |
| O2 | C11 | 1.204933 |
| O3 | C23 | 1.370757 |
| O3 | C20 | 1.361318 |
| N4 | C17 | 1.148367 |
| C5 | C7 | 1.525403 |
| C5 | C9 | 1.509712 |
| C5 | C8 | 1.508770 |
| C5 | C6 | 1.489059 |
| C6 | C10 | 1.486521 |
| C6 | C7 | 1.516275 |
| C6 | H29 | 1.088047 |
| C7 | H30 | 1.084130 |
| C7 | C11 | 1.467548 |
| C8 | H32 | 1.091860 |
| C8 | H33 | 1.092041 |
| C8 | H31 | 1.087942 |
| C9 | H34 | 1.092105 |
| C9 | H36 | 1.091653 |
| C9 | H35 | 1.090118 |
| C10 | H37 | 1.086736 |
| C10 | C12 | 1.335178 |
| C12 | C14 | 1.498173 |
| C12 | C13 | 1.497747 |
| C13 | H39 | 1.092656 |
| C13 | H40 | 1.088398 |
| C13 | H38 | 1.093609 |
| C14 | H41 | 1.093096 |
| C14 | H42 | 1.093415 |
| C14 | H43 | 1.090050 |
| C15 | C17 | 1.465220 |
| C15 | H44 | 1.095560 |
| C15 | C16 | 1.512552 |
| C16 | C19 | 1.389740 |
| C16 | C18 | 1.385419 |
| C18 | H45 | 1.083774 |
| C18 | C20 | 1.388863 |
| C19 | C21 | 1.386102 |
| C19 | H46 | 1.082357 |
| C20 | C22 | 1.389293 |
| C21 | C22 | 1.387541 |
| C21 | H47 | 1.082067 |
| C22 | H48 | 1.082382 |
| C23 | C25 | 1.389224 |
| C23 | C24 | 1.386392 |
| C24 | H49 | 1.082895 |
| C24 | C26 | 1.388304 |
| C25 | H50 | 1.083090 |
| C25 | C27 | 1.387034 |
| C26 | C28 | 1.387559 |
| C26 | H51 | 1.082308 |
| C27 | H52 | 1.082388 |
| C27 | C28 | 1.389078 |
| C28 | H53 | 1.082001 |
Solvation input
| CPCM Dielectric | -0.03003459Eh |
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 | -1210.10597766 | Eh |
| Nuclear Repulsion | 2418.49677141 | Eh |
| Electronic Energy | -3628.60274908 | Eh |
| One Electron Energy | -6448.37059173 | Eh |
| Two Electron Energy | 2819.76784265 | Eh |
| Potential Energy | -2414.81807589 | Eh |
| Kinetic Energy | 1204.71209823 | Eh |
| Virial Ratio | 2.00447732 | |
| Dispersion correction | -0.025282475 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.10112 | -23.21026 | 1.89086 |
| y | 24.92455 | -25.25715 | -0.33260 |
| z | 7.83507 | -7.11089 | 0.72418 |
| μ [Debye] | 5.21558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10597766 | Eh |
| Final Single Point Energy | -1210.13126014 | |
| CPCM Dielectric | -0.03003459 | Eh |
| Nuclear Repulsion | 2418.49677141 | Eh |
| Dispersion correction | -0.025282475 | Eh |
Report data
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