GENERAL INFO
| Title: | Cyphenothrin_RR_CONF161_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458596 |
| 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 | 1.346602 |
| O1 | C15 | 1.421423 |
| O2 | C11 | 1.205428 |
| O3 | C23 | 1.369449 |
| O3 | C20 | 1.363178 |
| N4 | C17 | 1.148319 |
| C5 | C7 | 1.526489 |
| C5 | C8 | 1.508938 |
| C5 | C6 | 1.489854 |
| C5 | C9 | 1.509257 |
| C6 | H29 | 1.087888 |
| C6 | C7 | 1.514420 |
| C6 | C10 | 1.486719 |
| C7 | H30 | 1.084178 |
| C7 | C11 | 1.467953 |
| C8 | H33 | 1.088405 |
| C8 | H31 | 1.092127 |
| C8 | H32 | 1.092239 |
| C9 | H35 | 1.092213 |
| C9 | H36 | 1.090016 |
| C9 | H34 | 1.091536 |
| C10 | C12 | 1.335482 |
| C10 | H37 | 1.086685 |
| C12 | C13 | 1.497778 |
| C12 | C14 | 1.498430 |
| C13 | H39 | 1.092981 |
| C13 | H38 | 1.093918 |
| C13 | H40 | 1.088714 |
| C14 | H42 | 1.093133 |
| C14 | H43 | 1.093511 |
| C14 | H41 | 1.090165 |
| C15 | H44 | 1.094898 |
| C15 | C17 | 1.464257 |
| C15 | C16 | 1.511637 |
| C16 | C19 | 1.390498 |
| C16 | C18 | 1.385811 |
| C18 | H45 | 1.083300 |
| C18 | C20 | 1.389532 |
| C19 | C21 | 1.385579 |
| C19 | H46 | 1.083118 |
| C20 | C22 | 1.387523 |
| C21 | H47 | 1.082077 |
| C21 | C22 | 1.387076 |
| C22 | H48 | 1.082730 |
| C23 | C25 | 1.390421 |
| C23 | C24 | 1.387918 |
| C24 | C26 | 1.387368 |
| C24 | H49 | 1.083108 |
| C25 | H50 | 1.083275 |
| C25 | C27 | 1.387396 |
| C26 | H51 | 1.082556 |
| C26 | C28 | 1.387962 |
| C27 | C28 | 1.388488 |
| C27 | H52 | 1.082554 |
| C28 | H53 | 1.082000 |
Solvation input
| CPCM Dielectric | -0.02897533Eh |
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 | -1210.10577467 | Eh |
| Nuclear Repulsion | 2493.00291777 | Eh |
| Electronic Energy | -3703.10869244 | Eh |
| One Electron Energy | -6597.34753271 | Eh |
| Two Electron Energy | 2894.23884027 | Eh |
| Potential Energy | -2414.81065820 | Eh |
| Kinetic Energy | 1204.70488353 | Eh |
| Virial Ratio | 2.00448317 | |
| Dispersion correction | -0.026508297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.43768 | -25.79738 | 1.64030 |
| y | 21.50557 | -21.33567 | 0.16990 |
| z | 9.36647 | -8.37409 | 0.99237 |
| μ [Debye] | 4.89206 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10577467 | Eh |
| Final Single Point Energy | -1210.13228297 | |
| CPCM Dielectric | -0.02897533 | Eh |
| Nuclear Repulsion | 2493.00291777 | Eh |
| Dispersion correction | -0.026508297 | Eh |
Report data
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