GENERAL INFO
| Title: | Cyphenothrin_RR_CONF447_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420467 |
| 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 | 1.424647 |
| O1 | C11 | 1.346191 |
| O2 | C11 | 1.204856 |
| O3 | C23 | 1.369284 |
| O3 | C20 | 1.363753 |
| N4 | C17 | 1.148308 |
| C5 | C6 | 1.497578 |
| C5 | C7 | 1.523237 |
| C5 | C9 | 1.508799 |
| C5 | C8 | 1.508363 |
| C6 | C10 | 1.481837 |
| C6 | H29 | 1.085794 |
| C6 | C7 | 1.514017 |
| C7 | H30 | 1.084611 |
| C7 | C11 | 1.469459 |
| C8 | H31 | 1.092075 |
| C8 | H33 | 1.092005 |
| C8 | H32 | 1.087677 |
| C9 | H35 | 1.089546 |
| C9 | H34 | 1.092109 |
| C9 | H36 | 1.091704 |
| C10 | H37 | 1.086372 |
| C10 | C12 | 1.336352 |
| C12 | C13 | 1.497972 |
| C12 | C14 | 1.498708 |
| C13 | H40 | 1.093415 |
| C13 | H38 | 1.088561 |
| C13 | H39 | 1.093238 |
| C14 | H42 | 1.090065 |
| C14 | H43 | 1.093424 |
| C14 | H41 | 1.093433 |
| C15 | H44 | 1.094225 |
| C15 | C17 | 1.464654 |
| C15 | C16 | 1.508545 |
| C16 | C18 | 1.390518 |
| C16 | C19 | 1.387673 |
| C18 | C20 | 1.385325 |
| C18 | H45 | 1.084435 |
| C19 | C21 | 1.388129 |
| C19 | H46 | 1.082111 |
| C20 | C22 | 1.391209 |
| C21 | H47 | 1.081960 |
| C21 | C22 | 1.384930 |
| C22 | H48 | 1.082673 |
| C23 | C24 | 1.387653 |
| C23 | C25 | 1.389672 |
| C24 | H49 | 1.082905 |
| C24 | C26 | 1.387428 |
| C25 | C27 | 1.387319 |
| C25 | H50 | 1.082918 |
| C26 | C28 | 1.387957 |
| C26 | H51 | 1.082388 |
| C27 | C28 | 1.388504 |
| C27 | H52 | 1.082441 |
| C28 | H53 | 1.082009 |
Solvation input
| CPCM Dielectric | -0.02908519Eh |
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 | -1210.10723027 | Eh |
| Nuclear Repulsion | 2392.34575992 | Eh |
| Electronic Energy | -3602.45299018 | Eh |
| One Electron Energy | -6396.15576835 | Eh |
| Two Electron Energy | 2793.70277817 | Eh |
| Potential Energy | -2414.81217436 | Eh |
| Kinetic Energy | 1204.70494409 | Eh |
| Virial Ratio | 2.00448432 | |
| Dispersion correction | -0.024358719 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.68687 | -26.45032 | 1.23655 |
| y | 28.30847 | -28.17780 | 0.13067 |
| z | -4.01661 | 2.37499 | -1.64162 |
| μ [Debye] | 5.23452 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10723027 | Eh |
| Final Single Point Energy | -1210.13158899 | |
| CPCM Dielectric | -0.02908519 | Eh |
| Nuclear Repulsion | 2392.34575992 | Eh |
| Dispersion correction | -0.024358719 | Eh |
Report data
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