GENERAL INFO
| Title: | Cyphenothrin_RR_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413572 |
| 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 | 1.416615 |
| O1 | C11 | 1.348180 |
| O2 | C11 | 1.204754 |
| O3 | C23 | 1.370376 |
| O3 | C20 | 1.364907 |
| N4 | C17 | 1.148267 |
| C5 | C7 | 1.525091 |
| C5 | C6 | 1.488865 |
| C5 | C9 | 1.509812 |
| C5 | C8 | 1.508875 |
| C6 | C7 | 1.517631 |
| C6 | C10 | 1.486540 |
| C6 | H29 | 1.088187 |
| C7 | H30 | 1.083920 |
| C7 | C11 | 1.467213 |
| C8 | H33 | 1.091954 |
| C8 | H32 | 1.087705 |
| C8 | H31 | 1.091339 |
| C9 | H35 | 1.092117 |
| C9 | H34 | 1.091941 |
| C9 | H36 | 1.090078 |
| C10 | H37 | 1.086873 |
| C10 | C12 | 1.335408 |
| C12 | C13 | 1.497605 |
| C12 | C14 | 1.498153 |
| C13 | H38 | 1.092972 |
| C13 | H40 | 1.093615 |
| C13 | H39 | 1.088214 |
| C14 | H42 | 1.093131 |
| C14 | H43 | 1.093386 |
| C14 | H41 | 1.090005 |
| C15 | C16 | 1.512536 |
| C15 | H44 | 1.095404 |
| C15 | C17 | 1.464852 |
| C16 | C19 | 1.387357 |
| C16 | C18 | 1.388579 |
| C18 | H45 | 1.083645 |
| C18 | C20 | 1.388007 |
| C19 | H46 | 1.082804 |
| C19 | C21 | 1.386965 |
| C20 | C22 | 1.388126 |
| C21 | C22 | 1.385454 |
| C21 | H47 | 1.081859 |
| C22 | H48 | 1.082623 |
| C23 | C24 | 1.386962 |
| C23 | C25 | 1.389542 |
| C24 | H49 | 1.082870 |
| C24 | C26 | 1.388008 |
| C25 | H50 | 1.083345 |
| C25 | C27 | 1.387232 |
| C26 | H51 | 1.082354 |
| C26 | C28 | 1.387748 |
| C27 | C28 | 1.388895 |
| C27 | H52 | 1.082529 |
| C28 | H53 | 1.082026 |
Solvation input
| CPCM Dielectric | -0.03001741Eh |
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 | -1210.10522451 | Eh |
| Nuclear Repulsion | 2547.13990015 | Eh |
| Electronic Energy | -3757.24512466 | Eh |
| One Electron Energy | -6705.41094433 | Eh |
| Two Electron Energy | 2948.16581967 | Eh |
| Potential Energy | -2414.82265945 | Eh |
| Kinetic Energy | 1204.71743494 | Eh |
| Virial Ratio | 2.00447224 | |
| Dispersion correction | -0.028310591 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.39533 | -27.92418 | 1.47115 |
| y | 18.01272 | -17.56584 | 0.44688 |
| z | -2.27022 | 1.11931 | -1.15092 |
| μ [Debye] | 4.88170 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10522451 | Eh |
| Final Single Point Energy | -1210.1335351 | |
| CPCM Dielectric | -0.03001741 | Eh |
| Nuclear Repulsion | 2547.13990015 | Eh |
| Dispersion correction | -0.028310591 | Eh |
Report data
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