GENERAL INFO
| Title: | Cyphenothrin_RR_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420598 |
| 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 | C11 | 1.351571 |
| O1 | C15 | 1.410103 |
| O2 | C11 | 1.203589 |
| O3 | C20 | 1.360014 |
| O3 | C23 | 1.372626 |
| N4 | C17 | 1.148462 |
| C5 | C6 | 1.494775 |
| C5 | C9 | 1.508763 |
| C5 | C8 | 1.508336 |
| C5 | C7 | 1.520754 |
| C6 | H29 | 1.086760 |
| C6 | C10 | 1.485071 |
| C6 | C7 | 1.515436 |
| C7 | C11 | 1.466604 |
| C7 | H30 | 1.084508 |
| C8 | H32 | 1.087597 |
| C8 | H31 | 1.091880 |
| C8 | H33 | 1.092007 |
| C9 | H36 | 1.091660 |
| C9 | H34 | 1.092194 |
| C9 | H35 | 1.089858 |
| C10 | C12 | 1.335523 |
| C10 | H37 | 1.086259 |
| C12 | C13 | 1.497603 |
| C12 | C14 | 1.498203 |
| C13 | H39 | 1.089097 |
| C13 | H38 | 1.093226 |
| C13 | H40 | 1.093369 |
| C14 | H41 | 1.093345 |
| C14 | H42 | 1.093387 |
| C14 | H43 | 1.090114 |
| C15 | C17 | 1.469809 |
| C15 | H44 | 1.094246 |
| C15 | C16 | 1.519276 |
| C16 | C19 | 1.387554 |
| C16 | C18 | 1.390246 |
| C18 | H45 | 1.081721 |
| C18 | C20 | 1.389083 |
| C19 | H46 | 1.082847 |
| C19 | C21 | 1.387992 |
| C20 | C22 | 1.390210 |
| C21 | C22 | 1.382821 |
| C21 | H47 | 1.082015 |
| C22 | H48 | 1.082675 |
| C23 | C24 | 1.388476 |
| C23 | C25 | 1.386052 |
| C24 | H49 | 1.083162 |
| C24 | C26 | 1.387317 |
| C25 | H50 | 1.082820 |
| C25 | C27 | 1.388466 |
| C26 | C28 | 1.389313 |
| C26 | H51 | 1.082363 |
| C27 | H52 | 1.082266 |
| C27 | C28 | 1.387691 |
| C28 | H53 | 1.082140 |
Solvation input
| CPCM Dielectric | -0.03323243Eh |
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 | -1210.10371389 | Eh |
| Nuclear Repulsion | 2589.19986650 | Eh |
| Electronic Energy | -3799.30358039 | Eh |
| One Electron Energy | -6790.06459913 | Eh |
| Two Electron Energy | 2990.76101874 | Eh |
| Potential Energy | -2414.81178994 | Eh |
| Kinetic Energy | 1204.70807605 | Eh |
| Virial Ratio | 2.00447879 | |
| Dispersion correction | -0.029343227 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.67226 | -32.37297 | 2.29929 |
| y | 9.77435 | -10.92119 | -1.14684 |
| z | 4.96590 | -6.41646 | -1.45056 |
| μ [Debye] | 7.49986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10371389 | Eh |
| Final Single Point Energy | -1210.13305712 | |
| CPCM Dielectric | -0.03323243 | Eh |
| Nuclear Repulsion | 2589.1998665 | Eh |
| Dispersion correction | -0.029343227 | Eh |
Report data
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