GENERAL INFO
| Title: | Cyphenothrin_RR_CONF490_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458723 |
| 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 | 1.344419 |
| O1 | C15 | 1.417105 |
| O2 | C11 | 1.205735 |
| O3 | C23 | 1.370238 |
| O3 | C20 | 1.362033 |
| N4 | C17 | 1.148399 |
| C5 | C9 | 1.511437 |
| C5 | C6 | 1.495229 |
| C5 | C7 | 1.517812 |
| C5 | C8 | 1.510646 |
| C6 | H29 | 1.083886 |
| C6 | C10 | 1.473832 |
| C6 | C7 | 1.530849 |
| C7 | C11 | 1.468053 |
| C7 | H30 | 1.084285 |
| C8 | H31 | 1.091792 |
| C8 | H32 | 1.087172 |
| C8 | H33 | 1.091930 |
| C9 | H35 | 1.091799 |
| C9 | H36 | 1.089321 |
| C9 | H34 | 1.091712 |
| C10 | C12 | 1.338154 |
| C10 | H37 | 1.085907 |
| C12 | C14 | 1.499646 |
| C12 | C13 | 1.498310 |
| C13 | H38 | 1.093001 |
| C13 | H39 | 1.093071 |
| C13 | H40 | 1.087954 |
| C14 | H43 | 1.093424 |
| C14 | H41 | 1.093482 |
| C14 | H42 | 1.090118 |
| C15 | H44 | 1.094921 |
| C15 | C16 | 1.513004 |
| C15 | C17 | 1.464324 |
| C16 | C18 | 1.388241 |
| C16 | C19 | 1.386807 |
| C18 | H45 | 1.083781 |
| C18 | C20 | 1.386910 |
| C19 | C21 | 1.387402 |
| C19 | H46 | 1.082637 |
| C20 | C22 | 1.390881 |
| C21 | C22 | 1.386397 |
| C21 | H47 | 1.081951 |
| C22 | H48 | 1.082464 |
| C23 | C25 | 1.386477 |
| C23 | C24 | 1.389039 |
| C24 | C26 | 1.386939 |
| C24 | H49 | 1.083143 |
| C25 | H50 | 1.083018 |
| C25 | C27 | 1.388044 |
| C26 | H51 | 1.082356 |
| C26 | C28 | 1.389122 |
| C27 | H52 | 1.082356 |
| C27 | C28 | 1.387654 |
| C28 | H53 | 1.082050 |
Solvation input
| CPCM Dielectric | -0.03211952Eh |
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 | -1210.10373701 | Eh |
| Nuclear Repulsion | 2523.40877203 | Eh |
| Electronic Energy | -3733.51250904 | Eh |
| One Electron Energy | -6658.05576977 | Eh |
| Two Electron Energy | 2924.54326074 | Eh |
| Potential Energy | -2414.81587940 | Eh |
| Kinetic Energy | 1204.71214240 | Eh |
| Virial Ratio | 2.00447542 | |
| Dispersion correction | -0.027302251 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.30473 | -24.15103 | 1.15370 |
| y | 10.11843 | -10.90908 | -0.79064 |
| z | -0.32344 | -0.40786 | -0.73130 |
| μ [Debye] | 4.01166 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10373701 | Eh |
| Final Single Point Energy | -1210.13103926 | |
| CPCM Dielectric | -0.03211952 | Eh |
| Nuclear Repulsion | 2523.40877203 | Eh |
| Dispersion correction | -0.027302251 | Eh |
Report data
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