GENERAL INFO
| Title: | Cyphenothrin_RR_CONF963_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420378 |
| 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 | 1.416439 |
| O1 | C11 | 1.347340 |
| O2 | C11 | 1.205652 |
| O3 | C23 | 1.370409 |
| O3 | C20 | 1.361864 |
| N4 | C17 | 1.148997 |
| C5 | C8 | 1.508778 |
| C5 | C7 | 1.520120 |
| C5 | C9 | 1.510298 |
| C5 | C6 | 1.488602 |
| C6 | C7 | 1.522407 |
| C6 | C10 | 1.485331 |
| C6 | H29 | 1.088220 |
| C7 | H30 | 1.083804 |
| C7 | C11 | 1.465982 |
| C8 | H32 | 1.091937 |
| C8 | H31 | 1.087532 |
| C8 | H33 | 1.091828 |
| C9 | H35 | 1.091998 |
| C9 | H36 | 1.090140 |
| C9 | H34 | 1.091755 |
| C10 | C12 | 1.335296 |
| C10 | H37 | 1.087011 |
| C12 | C14 | 1.497865 |
| C12 | C13 | 1.498941 |
| C13 | H38 | 1.094035 |
| C13 | H40 | 1.088314 |
| C13 | H39 | 1.092439 |
| C14 | H42 | 1.093090 |
| C14 | H43 | 1.093491 |
| C14 | H41 | 1.090000 |
| C15 | C17 | 1.470697 |
| C15 | C16 | 1.508447 |
| C15 | H44 | 1.094415 |
| C16 | C19 | 1.386649 |
| C16 | C18 | 1.389543 |
| C18 | H45 | 1.084074 |
| C18 | C20 | 1.386331 |
| C19 | H46 | 1.082426 |
| C19 | C21 | 1.388174 |
| C20 | C22 | 1.391974 |
| C21 | C22 | 1.384818 |
| C21 | H47 | 1.081961 |
| C22 | H48 | 1.082396 |
| C23 | C25 | 1.386773 |
| C23 | C24 | 1.389600 |
| C24 | H49 | 1.082989 |
| C24 | C26 | 1.387101 |
| C25 | H50 | 1.082852 |
| C25 | C27 | 1.387986 |
| C26 | H51 | 1.082387 |
| C26 | C28 | 1.388852 |
| C27 | C28 | 1.387741 |
| C27 | H52 | 1.082342 |
| C28 | H53 | 1.082064 |
Solvation input
| CPCM Dielectric | -0.03171713Eh |
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 | -1210.10540524 | Eh |
| Nuclear Repulsion | 2434.25703086 | Eh |
| Electronic Energy | -3644.36243610 | Eh |
| One Electron Energy | -6479.96201769 | Eh |
| Two Electron Energy | 2835.59958159 | Eh |
| Potential Energy | -2414.81805319 | Eh |
| Kinetic Energy | 1204.71264795 | Eh |
| Virial Ratio | 2.00447638 | |
| Dispersion correction | -0.025245772 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.20900 | -23.16276 | 1.04624 |
| y | 16.55607 | -17.85277 | -1.29671 |
| z | -3.38748 | 0.91536 | -2.47212 |
| μ [Debye] | 7.57755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10540524 | Eh |
| Final Single Point Energy | -1210.13065101 | |
| CPCM Dielectric | -0.03171713 | Eh |
| Nuclear Repulsion | 2434.25703086 | Eh |
| Dispersion correction | -0.025245772 | Eh |
Report data
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