GENERAL INFO
| Title: | Cyphenothrin_RR_CONF445_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420469 |
| 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 | 1.348720 |
| O1 | C15 | 1.415019 |
| O2 | C11 | 1.204083 |
| O3 | C23 | 1.370906 |
| O3 | C20 | 1.364376 |
| N4 | C17 | 1.148557 |
| C5 | C6 | 1.496348 |
| C5 | C7 | 1.521169 |
| C5 | C8 | 1.509120 |
| C5 | C9 | 1.509999 |
| C6 | H29 | 1.084624 |
| C6 | C10 | 1.475607 |
| C6 | C7 | 1.521362 |
| C7 | C11 | 1.467815 |
| C7 | H30 | 1.084136 |
| C8 | H33 | 1.092082 |
| C8 | H32 | 1.091978 |
| C8 | H31 | 1.087492 |
| C9 | H36 | 1.092074 |
| C9 | H35 | 1.091722 |
| C9 | H34 | 1.089209 |
| C10 | H37 | 1.085959 |
| C10 | C12 | 1.337153 |
| C12 | C13 | 1.497951 |
| C12 | C14 | 1.499646 |
| C13 | H38 | 1.092961 |
| C13 | H39 | 1.088086 |
| C13 | H40 | 1.093407 |
| C14 | H41 | 1.093584 |
| C14 | H42 | 1.090042 |
| C14 | H43 | 1.093246 |
| C15 | H44 | 1.095205 |
| C15 | C16 | 1.513780 |
| C15 | C17 | 1.465810 |
| C16 | C18 | 1.387351 |
| C16 | C19 | 1.388688 |
| C18 | C20 | 1.386942 |
| C18 | H45 | 1.084013 |
| C19 | H46 | 1.081998 |
| C19 | C21 | 1.387127 |
| C20 | C22 | 1.389517 |
| C21 | C22 | 1.385979 |
| C21 | H47 | 1.082053 |
| C22 | H48 | 1.082730 |
| C23 | C25 | 1.386759 |
| C23 | C24 | 1.389693 |
| C24 | C26 | 1.387056 |
| C24 | H49 | 1.083158 |
| C25 | H50 | 1.082841 |
| C25 | C27 | 1.388052 |
| C26 | C28 | 1.388779 |
| C26 | H51 | 1.082473 |
| C27 | C28 | 1.387703 |
| C27 | H52 | 1.082429 |
| C28 | H53 | 1.082049 |
Solvation input
| CPCM Dielectric | -0.03109064Eh |
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 | -1210.10720313 | Eh |
| Nuclear Repulsion | 2381.09954302 | Eh |
| Electronic Energy | -3591.20674615 | Eh |
| One Electron Energy | -6373.55587143 | Eh |
| Two Electron Energy | 2782.34912528 | Eh |
| Potential Energy | -2414.81247651 | Eh |
| Kinetic Energy | 1204.70527338 | Eh |
| Virial Ratio | 2.00448403 | |
| Dispersion correction | -0.024174179 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.81925 | -24.94256 | 1.87669 |
| y | 29.23524 | -29.37972 | -0.14448 |
| z | 6.00574 | -5.73007 | 0.27568 |
| μ [Debye] | 4.83532 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10720313 | Eh |
| Final Single Point Energy | -1210.13137731 | |
| CPCM Dielectric | -0.03109064 | Eh |
| Nuclear Repulsion | 2381.09954302 | Eh |
| Dispersion correction | -0.024174179 | Eh |
Report data
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