GENERAL INFO
| Title: | Cyphenothrin_RR_CONF695_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420418 |
| 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 | 1.346602 |
| O1 | C15 | 1.419538 |
| O2 | C11 | 1.204847 |
| O3 | C23 | 1.369644 |
| O3 | C20 | 1.362901 |
| N4 | C17 | 1.148937 |
| C5 | C6 | 1.500312 |
| C5 | C9 | 1.509143 |
| C5 | C7 | 1.521585 |
| C5 | C8 | 1.508678 |
| C6 | H29 | 1.084557 |
| C6 | C10 | 1.476051 |
| C6 | C7 | 1.512925 |
| C7 | H30 | 1.084870 |
| C7 | C11 | 1.470973 |
| C8 | H33 | 1.091825 |
| C8 | H31 | 1.092173 |
| C8 | H32 | 1.088652 |
| C9 | H35 | 1.092053 |
| C9 | H34 | 1.091717 |
| C9 | H36 | 1.089267 |
| C10 | C12 | 1.337492 |
| C10 | H37 | 1.086191 |
| C12 | C14 | 1.499542 |
| C12 | C13 | 1.498284 |
| C13 | H39 | 1.093853 |
| C13 | H40 | 1.088513 |
| C13 | H38 | 1.093379 |
| C14 | H42 | 1.093464 |
| C14 | H41 | 1.090163 |
| C14 | H43 | 1.093516 |
| C15 | H44 | 1.093706 |
| C15 | C16 | 1.506640 |
| C15 | C17 | 1.469083 |
| C16 | C18 | 1.386314 |
| C16 | C19 | 1.390621 |
| C18 | H45 | 1.083428 |
| C18 | C20 | 1.388337 |
| C19 | C21 | 1.385645 |
| C19 | H46 | 1.082879 |
| C20 | C22 | 1.388363 |
| C21 | H47 | 1.081986 |
| C21 | C22 | 1.388205 |
| C22 | H48 | 1.082732 |
| C23 | C24 | 1.389511 |
| C23 | C25 | 1.387199 |
| C24 | C26 | 1.387244 |
| C24 | H49 | 1.082994 |
| C25 | C27 | 1.387831 |
| C25 | H50 | 1.082959 |
| C26 | H51 | 1.082434 |
| C26 | C28 | 1.388696 |
| C27 | C28 | 1.387854 |
| C27 | H52 | 1.082357 |
| C28 | H53 | 1.081976 |
Solvation input
| CPCM Dielectric | -0.03261450Eh |
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 | -1210.10815355 | Eh |
| Nuclear Repulsion | 2356.56507458 | Eh |
| Electronic Energy | -3566.67322814 | Eh |
| One Electron Energy | -6324.31822092 | Eh |
| Two Electron Energy | 2757.64499278 | Eh |
| Potential Energy | -2414.81038049 | Eh |
| Kinetic Energy | 1204.70222694 | Eh |
| Virial Ratio | 2.00448736 | |
| Dispersion correction | -0.023355506 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.87302 | -27.39325 | 2.47976 |
| y | 25.93681 | -27.64421 | -1.70740 |
| z | 9.91887 | -9.57393 | 0.34494 |
| μ [Debye] | 7.70271 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10815355 | Eh |
| Final Single Point Energy | -1210.13150906 | |
| CPCM Dielectric | -0.0326145 | Eh |
| Nuclear Repulsion | 2356.56507458 | Eh |
| Dispersion correction | -0.023355506 | Eh |
Report data
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