GENERAL INFO
| Title: | Cyphenothrin_RS_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413392 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.424850 |
| O1 | C10 | 1.428952 |
| O2 | C13 | 1.346356 |
| O2 | C16 | 1.423044 |
| O3 | C13 | 1.205033 |
| O4 | C21 | 1.360631 |
| O4 | C24 | 1.371000 |
| N5 | C18 | 1.148650 |
| C6 | C9 | 1.495528 |
| C6 | H30 | 1.085366 |
| C6 | C7 | 1.487354 |
| C6 | C8 | 1.524280 |
| C7 | C8 | 1.523967 |
| C7 | C12 | 1.510751 |
| C7 | C11 | 1.508314 |
| C8 | H31 | 1.083346 |
| C8 | C13 | 1.468130 |
| C9 | C10 | 1.463606 |
| C9 | H32 | 1.088125 |
| C10 | C15 | 1.504790 |
| C10 | C14 | 1.504121 |
| C11 | H33 | 1.091879 |
| C11 | H35 | 1.086579 |
| C11 | H34 | 1.091621 |
| C12 | H37 | 1.091582 |
| C12 | H36 | 1.091814 |
| C12 | H38 | 1.090702 |
| C14 | H39 | 1.092273 |
| C14 | H40 | 1.091754 |
| C14 | H41 | 1.090720 |
| C15 | H44 | 1.092263 |
| C15 | H43 | 1.090916 |
| C15 | H42 | 1.089325 |
| C16 | H45 | 1.094810 |
| C16 | C17 | 1.510878 |
| C16 | C18 | 1.464566 |
| C17 | C20 | 1.386119 |
| C17 | C19 | 1.391141 |
| C19 | H46 | 1.083943 |
| C19 | C21 | 1.388145 |
| C20 | H47 | 1.082267 |
| C20 | C22 | 1.388108 |
| C21 | C23 | 1.390963 |
| C22 | H48 | 1.081940 |
| C22 | C23 | 1.383628 |
| C23 | H49 | 1.082801 |
| C24 | C26 | 1.386401 |
| C24 | C25 | 1.389044 |
| C25 | H50 | 1.083289 |
| C25 | C27 | 1.386908 |
| C26 | C28 | 1.388279 |
| C26 | H51 | 1.082984 |
| C27 | H52 | 1.082342 |
| C27 | C29 | 1.389106 |
| C28 | H53 | 1.082451 |
| C28 | C29 | 1.387532 |
| C29 | H54 | 1.082056 |
Solvation input
| CPCM Dielectric | -0.03437432Eh |
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 | -1285.32882000 | Eh |
| Nuclear Repulsion | 2778.96609682 | Eh |
| Electronic Energy | -4064.29491682 | Eh |
| One Electron Energy | -7271.95265331 | Eh |
| Two Electron Energy | 3207.65773649 | Eh |
| Potential Energy | -2565.00617817 | Eh |
| Kinetic Energy | 1279.67735818 | Eh |
| Virial Ratio | 2.00441632 | |
| Dispersion correction | -0.030981748 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.06357 | 16.72337 | -0.34020 |
| y | 12.67352 | -12.50612 | 0.16739 |
| z | -3.69015 | 3.63420 | -0.05595 |
| μ [Debye] | 0.97415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32882 | Eh |
| Final Single Point Energy | -1285.35980175 | |
| CPCM Dielectric | -0.03437432 | Eh |
| Nuclear Repulsion | 2778.96609682 | Eh |
| Dispersion correction | -0.030981748 | Eh |
Report data
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