GENERAL INFO
| Title: | Cyphenothrin_RR_CONF811_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413578 |
| 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 | 1.417250 |
| O1 | C11 | 1.346854 |
| O2 | C11 | 1.205969 |
| O3 | C20 | 1.362681 |
| O3 | C23 | 1.369258 |
| N4 | C17 | 1.148804 |
| C5 | C7 | 1.524346 |
| C5 | C6 | 1.487161 |
| C5 | C9 | 1.509177 |
| C5 | C8 | 1.508431 |
| C6 | C7 | 1.519651 |
| C6 | C10 | 1.485709 |
| C6 | H29 | 1.088126 |
| C7 | H30 | 1.084001 |
| C7 | C11 | 1.465692 |
| C8 | H32 | 1.091798 |
| C8 | H31 | 1.087571 |
| C8 | H33 | 1.091799 |
| C9 | H35 | 1.092106 |
| C9 | H36 | 1.090179 |
| C9 | H34 | 1.091694 |
| C10 | H37 | 1.086678 |
| C10 | C12 | 1.335560 |
| C12 | C14 | 1.497682 |
| C12 | C13 | 1.498872 |
| C13 | H39 | 1.092320 |
| C13 | H40 | 1.088817 |
| C13 | H38 | 1.094060 |
| C14 | H43 | 1.093476 |
| C14 | H42 | 1.093129 |
| C14 | H41 | 1.090013 |
| C15 | H44 | 1.094262 |
| C15 | C17 | 1.470446 |
| C15 | C16 | 1.508013 |
| C16 | C19 | 1.386745 |
| C16 | C18 | 1.389691 |
| C18 | H45 | 1.083794 |
| C18 | C20 | 1.385250 |
| C19 | H46 | 1.082634 |
| C19 | C21 | 1.388674 |
| C20 | C22 | 1.391835 |
| C21 | C22 | 1.384808 |
| C21 | H47 | 1.081984 |
| C22 | H48 | 1.082575 |
| C23 | C25 | 1.389575 |
| C23 | C24 | 1.387189 |
| C24 | H49 | 1.082946 |
| C24 | C26 | 1.387623 |
| C25 | C27 | 1.387300 |
| C25 | H50 | 1.083074 |
| C26 | H51 | 1.082470 |
| C26 | C28 | 1.387959 |
| C27 | C28 | 1.388728 |
| C27 | H52 | 1.082405 |
| C28 | H53 | 1.082005 |
Solvation input
| CPCM Dielectric | -0.03119166Eh |
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 | -1210.10637475 | Eh |
| Nuclear Repulsion | 2416.52603018 | Eh |
| Electronic Energy | -3626.63240493 | Eh |
| One Electron Energy | -6444.60668967 | Eh |
| Two Electron Energy | 2817.97428474 | Eh |
| Potential Energy | -2414.82237148 | Eh |
| Kinetic Energy | 1204.71599673 | Eh |
| Virial Ratio | 2.00447440 | |
| Dispersion correction | -0.024838602 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.73213 | -21.24371 | 0.48842 |
| y | 19.70138 | -20.54838 | -0.84700 |
| z | -1.04252 | -1.18375 | -2.22627 |
| μ [Debye] | 6.18041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10637475 | Eh |
| Final Single Point Energy | -1210.13121335 | |
| CPCM Dielectric | -0.03119166 | Eh |
| Nuclear Repulsion | 2416.52603018 | Eh |
| Dispersion correction | -0.024838602 | Eh |
Report data
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