GENERAL INFO
| Title: | Cyphenothrin_RR_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413645 |
| 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 | 1.417745 |
| O1 | C11 | 1.342252 |
| O2 | C11 | 1.205633 |
| O3 | C20 | 1.366455 |
| O3 | C23 | 1.367285 |
| N4 | C17 | 1.148586 |
| C5 | C6 | 1.498237 |
| C5 | C9 | 1.510786 |
| C5 | C7 | 1.520396 |
| C5 | C8 | 1.509789 |
| C6 | H29 | 1.084027 |
| C6 | C10 | 1.476567 |
| C6 | C7 | 1.521428 |
| C7 | C11 | 1.469875 |
| C7 | H30 | 1.084633 |
| C8 | H32 | 1.091940 |
| C8 | H33 | 1.087107 |
| C8 | H31 | 1.091901 |
| C9 | H34 | 1.089259 |
| C9 | H35 | 1.091753 |
| C9 | H36 | 1.091911 |
| C10 | H37 | 1.086243 |
| C10 | C12 | 1.337449 |
| C12 | C13 | 1.497346 |
| C12 | C14 | 1.498853 |
| C13 | H39 | 1.093453 |
| C13 | H38 | 1.093234 |
| C13 | H40 | 1.088175 |
| C14 | H42 | 1.093130 |
| C14 | H43 | 1.090015 |
| C14 | H41 | 1.093642 |
| C15 | C16 | 1.511539 |
| C15 | C17 | 1.465239 |
| C15 | H44 | 1.095091 |
| C16 | C18 | 1.387823 |
| C16 | C19 | 1.387899 |
| C18 | H45 | 1.083794 |
| C18 | C20 | 1.386947 |
| C19 | C21 | 1.386746 |
| C19 | H46 | 1.082681 |
| C20 | C22 | 1.387044 |
| C21 | C22 | 1.386517 |
| C21 | H47 | 1.081879 |
| C22 | H48 | 1.082662 |
| C23 | C25 | 1.389278 |
| C23 | C24 | 1.390174 |
| C24 | H49 | 1.082644 |
| C24 | C26 | 1.388527 |
| C25 | C27 | 1.386298 |
| C25 | H50 | 1.082981 |
| C26 | H51 | 1.082468 |
| C26 | C28 | 1.387644 |
| C27 | H52 | 1.082499 |
| C27 | C28 | 1.388857 |
| C28 | H53 | 1.081828 |
Solvation input
| CPCM Dielectric | -0.03218175Eh |
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 | -1210.10452940 | Eh |
| Nuclear Repulsion | 2601.66931000 | Eh |
| Electronic Energy | -3811.77383940 | Eh |
| One Electron Energy | -6814.45358582 | Eh |
| Two Electron Energy | 3002.67974642 | Eh |
| Potential Energy | -2414.82099441 | Eh |
| Kinetic Energy | 1204.71646501 | Eh |
| Virial Ratio | 2.00447248 | |
| Dispersion correction | -0.030055651 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.53940 | -30.09677 | 1.44263 |
| y | 10.61058 | -10.55427 | 0.05630 |
| z | 0.61690 | -1.45698 | -0.84007 |
| μ [Debye] | 4.24570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1045294 | Eh |
| Final Single Point Energy | -1210.13458505 | |
| CPCM Dielectric | -0.03218175 | Eh |
| Nuclear Repulsion | 2601.66931 | Eh |
| Dispersion correction | -0.030055651 | Eh |
Report data
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