GENERAL INFO
| Title: | Cyphenothrin_RR_CONF519_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413633 |
| 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 | 1.422524 |
| O1 | C11 | 1.341101 |
| O2 | C11 | 1.206351 |
| O3 | C20 | 1.358682 |
| O3 | C23 | 1.375358 |
| N4 | C17 | 1.148263 |
| C5 | C8 | 1.510996 |
| C5 | C9 | 1.511230 |
| C5 | C6 | 1.497973 |
| C5 | C7 | 1.518884 |
| C6 | H29 | 1.084250 |
| C6 | C10 | 1.475963 |
| C6 | C7 | 1.525537 |
| C7 | H30 | 1.084420 |
| C7 | C11 | 1.469521 |
| C8 | H32 | 1.091987 |
| C8 | H33 | 1.091914 |
| C8 | H31 | 1.087191 |
| C9 | H35 | 1.089225 |
| C9 | H36 | 1.091712 |
| C9 | H34 | 1.091975 |
| C10 | H37 | 1.086178 |
| C10 | C12 | 1.337330 |
| C12 | C14 | 1.499342 |
| C12 | C13 | 1.498091 |
| C13 | H38 | 1.093281 |
| C13 | H40 | 1.093571 |
| C13 | H39 | 1.087953 |
| C14 | H41 | 1.090094 |
| C14 | H42 | 1.093464 |
| C14 | H43 | 1.093521 |
| C15 | C17 | 1.464915 |
| C15 | H44 | 1.094008 |
| C15 | C16 | 1.508850 |
| C16 | C19 | 1.384671 |
| C16 | C18 | 1.393144 |
| C18 | H45 | 1.083866 |
| C18 | C20 | 1.386499 |
| C19 | H46 | 1.082174 |
| C19 | C21 | 1.389823 |
| C20 | C22 | 1.393907 |
| C21 | C22 | 1.381743 |
| C21 | H47 | 1.082091 |
| C22 | H48 | 1.082875 |
| C23 | C24 | 1.385979 |
| C23 | C25 | 1.386955 |
| C24 | H49 | 1.082962 |
| C24 | C26 | 1.388201 |
| C25 | C27 | 1.387929 |
| C25 | H50 | 1.083262 |
| C26 | H51 | 1.082329 |
| C26 | C28 | 1.388129 |
| C27 | C28 | 1.388740 |
| C27 | H52 | 1.082553 |
| C28 | H53 | 1.082189 |
Solvation input
| CPCM Dielectric | -0.03098258Eh |
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 | -1210.10485888 | Eh |
| Nuclear Repulsion | 2552.11894203 | Eh |
| Electronic Energy | -3762.22380091 | Eh |
| One Electron Energy | -6715.35515700 | Eh |
| Two Electron Energy | 2953.13135609 | Eh |
| Potential Energy | -2414.81106486 | Eh |
| Kinetic Energy | 1204.70620598 | Eh |
| Virial Ratio | 2.00448130 | |
| Dispersion correction | -0.027511265 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.05019 | -28.49186 | 1.55833 |
| y | 13.12289 | -13.16422 | -0.04133 |
| z | -3.42288 | 2.82945 | -0.59342 |
| μ [Debye] | 4.23975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10485888 | Eh |
| Final Single Point Energy | -1210.13237015 | |
| CPCM Dielectric | -0.03098258 | Eh |
| Nuclear Repulsion | 2552.11894203 | Eh |
| Dispersion correction | -0.027511265 | Eh |
Report data
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