GENERAL INFO
| Title: | Cyphenothrin_RR_CONF421_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413664 |
| Program: | Orca - |
| 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 | 1.423214 |
| O1 | C11 | 1.343506 |
| O2 | C11 | 1.206811 |
| O3 | C20 | 1.365100 |
| O3 | C23 | 1.370045 |
| N4 | C17 | 1.148439 |
| C5 | C8 | 1.510610 |
| C5 | C9 | 1.511573 |
| C5 | C6 | 1.488596 |
| C5 | C7 | 1.518830 |
| C6 | H29 | 1.086114 |
| C6 | C10 | 1.481779 |
| C6 | C7 | 1.533370 |
| C7 | C11 | 1.467017 |
| C7 | H30 | 1.083875 |
| C8 | H32 | 1.087100 |
| C8 | H33 | 1.091937 |
| C8 | H31 | 1.091622 |
| C9 | H35 | 1.089950 |
| C9 | H36 | 1.091659 |
| C9 | H34 | 1.091902 |
| C10 | C12 | 1.336604 |
| C10 | H37 | 1.086011 |
| C12 | C13 | 1.499772 |
| C12 | C14 | 1.497186 |
| C13 | H40 | 1.093849 |
| C13 | H38 | 1.089244 |
| C13 | H39 | 1.092170 |
| C14 | H43 | 1.093362 |
| C14 | H42 | 1.093521 |
| C14 | H41 | 1.090125 |
| C15 | H44 | 1.094170 |
| C15 | C17 | 1.464281 |
| C15 | C16 | 1.509839 |
| C16 | C19 | 1.387673 |
| C16 | C18 | 1.390290 |
| C18 | H45 | 1.084473 |
| C18 | C20 | 1.386662 |
| C19 | H46 | 1.082244 |
| C19 | C21 | 1.387851 |
| C20 | C22 | 1.388656 |
| C21 | H47 | 1.081899 |
| C21 | C22 | 1.385507 |
| C22 | H48 | 1.082682 |
| C23 | C24 | 1.389683 |
| C23 | C25 | 1.387483 |
| C24 | H49 | 1.082948 |
| C24 | C26 | 1.387154 |
| C25 | C27 | 1.387694 |
| C25 | H50 | 1.082804 |
| C26 | H51 | 1.082340 |
| C26 | C28 | 1.388610 |
| C27 | H52 | 1.082440 |
| C27 | C28 | 1.387786 |
| C28 | H53 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.03011693Eh |
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 | -1210.10245567 | Eh |
| Nuclear Repulsion | 2578.90612721 | Eh |
| Electronic Energy | -3789.00858287 | Eh |
| One Electron Energy | -6768.98619876 | Eh |
| Two Electron Energy | 2979.97761589 | Eh |
| Potential Energy | -2414.80967400 | Eh |
| Kinetic Energy | 1204.70721834 | Eh |
| Virial Ratio | 2.00447846 | |
| Dispersion correction | -0.029227293 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.20810 | -22.18477 | 1.02333 |
| y | 11.10674 | -11.31145 | -0.20471 |
| z | -7.52797 | 6.65319 | -0.87479 |
| μ [Debye] | 3.46129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10245567 | Eh |
| Final Single Point Energy | -1210.13168296 | |
| CPCM Dielectric | -0.03011693 | Eh |
| Nuclear Repulsion | 2578.90612721 | Eh |
| Dispersion correction | -0.029227293 | Eh |
Report data
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