GENERAL INFO
| Title: | Cyphenothrin_RS_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459030 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.425125 |
| O1 | C10 | 1.428200 |
| O2 | C16 | 1.414506 |
| O2 | C13 | 1.350434 |
| O3 | C13 | 1.204042 |
| O4 | C24 | 1.369149 |
| O4 | C21 | 1.365915 |
| N5 | C18 | 1.148610 |
| C6 | C8 | 1.517914 |
| C6 | H30 | 1.085722 |
| C6 | C7 | 1.489022 |
| C6 | C9 | 1.497602 |
| C7 | C8 | 1.526866 |
| C7 | C12 | 1.509835 |
| C7 | C11 | 1.508495 |
| C8 | H31 | 1.083685 |
| C8 | C13 | 1.465174 |
| C9 | H32 | 1.089084 |
| C9 | C10 | 1.464013 |
| C10 | C14 | 1.504802 |
| C10 | C15 | 1.505154 |
| C11 | H33 | 1.091727 |
| C11 | H34 | 1.086711 |
| C11 | H35 | 1.091287 |
| C12 | H36 | 1.091601 |
| C12 | H37 | 1.090591 |
| C12 | H38 | 1.091903 |
| C14 | H41 | 1.090409 |
| C14 | H40 | 1.090890 |
| C14 | H39 | 1.092002 |
| C15 | H42 | 1.091194 |
| C15 | H43 | 1.091980 |
| C15 | H44 | 1.089394 |
| C16 | C17 | 1.516626 |
| C16 | C18 | 1.467700 |
| C16 | H45 | 1.094248 |
| C17 | C19 | 1.390528 |
| C17 | C20 | 1.387318 |
| C19 | C21 | 1.385538 |
| C19 | H46 | 1.083103 |
| C20 | C22 | 1.388488 |
| C20 | H47 | 1.082581 |
| C21 | C23 | 1.389171 |
| C22 | C23 | 1.384014 |
| C22 | H48 | 1.081850 |
| C23 | H49 | 1.082593 |
| C24 | C25 | 1.388133 |
| C24 | C26 | 1.390058 |
| C25 | C27 | 1.387428 |
| C25 | H50 | 1.083203 |
| C26 | C28 | 1.387743 |
| C26 | H51 | 1.083111 |
| C27 | H52 | 1.082556 |
| C27 | C29 | 1.388364 |
| C28 | H53 | 1.082586 |
| C28 | C29 | 1.388198 |
| C29 | H54 | 1.082069 |
Solvation input
| CPCM Dielectric | -0.03561837Eh |
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 | -1285.32711944 | Eh |
| Nuclear Repulsion | 2747.79587816 | Eh |
| Electronic Energy | -4033.12299760 | Eh |
| One Electron Energy | -7209.96063143 | Eh |
| Two Electron Energy | 3176.83763383 | Eh |
| Potential Energy | -2565.00073024 | Eh |
| Kinetic Energy | 1279.67361080 | Eh |
| Virial Ratio | 2.00441793 | |
| Dispersion correction | -0.029978866 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.98233 | 11.60450 | 1.62217 |
| y | 15.71416 | -15.35486 | 0.35930 |
| z | -2.47158 | 4.37025 | 1.89867 |
| μ [Debye] | 6.41294 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32711944 | Eh |
| Final Single Point Energy | -1285.3570983 | |
| CPCM Dielectric | -0.03561837 | Eh |
| Nuclear Repulsion | 2747.79587816 | Eh |
| Dispersion correction | -0.029978866 | Eh |
Report data
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