GENERAL INFO
| Title: | Cyphenothrin_RR_CONF714_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420412 |
| 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 | 1.425357 |
| O1 | C11 | 1.340708 |
| O2 | C11 | 1.206091 |
| O3 | C20 | 1.365924 |
| O3 | C23 | 1.369457 |
| N4 | C17 | 1.148255 |
| C5 | C8 | 1.509572 |
| C5 | C9 | 1.509680 |
| C5 | C7 | 1.521626 |
| C5 | C6 | 1.500115 |
| C6 | H29 | 1.084617 |
| C6 | C7 | 1.514591 |
| C6 | C10 | 1.480496 |
| C7 | H30 | 1.084883 |
| C7 | C11 | 1.471333 |
| C8 | H33 | 1.091844 |
| C8 | H31 | 1.092091 |
| C8 | H32 | 1.088018 |
| C9 | H36 | 1.092165 |
| C9 | H34 | 1.089387 |
| C9 | H35 | 1.091631 |
| C10 | H37 | 1.086334 |
| C10 | C12 | 1.336181 |
| C12 | C13 | 1.497337 |
| C12 | C14 | 1.499016 |
| C13 | H38 | 1.093237 |
| C13 | H39 | 1.088506 |
| C13 | H40 | 1.093166 |
| C14 | H42 | 1.093402 |
| C14 | H43 | 1.089979 |
| C14 | H41 | 1.093254 |
| C15 | H44 | 1.094287 |
| C15 | C16 | 1.509085 |
| C15 | C17 | 1.464211 |
| C16 | C19 | 1.391548 |
| C16 | C18 | 1.385875 |
| C18 | H45 | 1.083145 |
| C18 | C20 | 1.388890 |
| C19 | H46 | 1.083222 |
| C19 | C21 | 1.384974 |
| C20 | C22 | 1.385336 |
| C21 | C22 | 1.388173 |
| C21 | H47 | 1.081849 |
| C22 | H48 | 1.082691 |
| C23 | C24 | 1.388343 |
| C23 | C25 | 1.390391 |
| C24 | H49 | 1.082882 |
| C24 | C26 | 1.387195 |
| C25 | C27 | 1.387730 |
| C25 | H50 | 1.082579 |
| C26 | H51 | 1.082434 |
| C26 | C28 | 1.388251 |
| C27 | C28 | 1.387881 |
| C27 | H52 | 1.082413 |
| C28 | H53 | 1.081987 |
Solvation input
| CPCM Dielectric | -0.03065593Eh |
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 | -1210.10467640 | Eh |
| Nuclear Repulsion | 2482.68524288 | Eh |
| Electronic Energy | -3692.78991928 | Eh |
| One Electron Energy | -6576.71730785 | Eh |
| Two Electron Energy | 2883.92738857 | Eh |
| Potential Energy | -2414.81738781 | Eh |
| Kinetic Energy | 1204.71271142 | Eh |
| Virial Ratio | 2.00447573 | |
| Dispersion correction | -0.025918999 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.73416 | -26.03877 | 1.69540 |
| y | 23.68215 | -23.51317 | 0.16898 |
| z | 11.90175 | -11.39457 | 0.50718 |
| μ [Debye] | 4.51852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1046764 | Eh |
| Final Single Point Energy | -1210.1305954 | |
| CPCM Dielectric | -0.03065593 | Eh |
| Nuclear Repulsion | 2482.68524288 | Eh |
| Dispersion correction | -0.025918999 | Eh |
Report data
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