GENERAL INFO
| Title: | Cyphenothrin_RR_CONF368_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420501 |
| 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 | 1.345823 |
| O1 | C15 | 1.420579 |
| O2 | C11 | 1.204170 |
| O3 | C23 | 1.369185 |
| O3 | C20 | 1.363122 |
| N4 | C17 | 1.148447 |
| C5 | C9 | 1.508036 |
| C5 | C7 | 1.524895 |
| C5 | C8 | 1.508127 |
| C5 | C6 | 1.498731 |
| C6 | C10 | 1.484822 |
| C6 | C7 | 1.506631 |
| C6 | H29 | 1.086353 |
| C7 | C11 | 1.470189 |
| C7 | H30 | 1.085075 |
| C8 | H33 | 1.091933 |
| C8 | H31 | 1.092105 |
| C8 | H32 | 1.088336 |
| C9 | H36 | 1.089110 |
| C9 | H34 | 1.091234 |
| C9 | H35 | 1.091875 |
| C10 | C12 | 1.335614 |
| C10 | H37 | 1.086429 |
| C12 | C14 | 1.498263 |
| C12 | C13 | 1.497816 |
| C13 | H40 | 1.093673 |
| C13 | H38 | 1.093112 |
| C13 | H39 | 1.089079 |
| C14 | H41 | 1.090127 |
| C14 | H42 | 1.093310 |
| C14 | H43 | 1.093455 |
| C15 | H44 | 1.095062 |
| C15 | C17 | 1.465002 |
| C15 | C16 | 1.511520 |
| C16 | C18 | 1.385565 |
| C16 | C19 | 1.389817 |
| C18 | H45 | 1.083438 |
| C18 | C20 | 1.388186 |
| C19 | H46 | 1.082832 |
| C19 | C21 | 1.385839 |
| C20 | C22 | 1.388937 |
| C21 | H47 | 1.081834 |
| C21 | C22 | 1.387377 |
| C22 | H48 | 1.082470 |
| C23 | C25 | 1.387550 |
| C23 | C24 | 1.389644 |
| C24 | H49 | 1.082917 |
| C24 | C26 | 1.387367 |
| C25 | H50 | 1.082954 |
| C25 | C27 | 1.387564 |
| C26 | H51 | 1.082330 |
| C26 | C28 | 1.388616 |
| C27 | C28 | 1.387914 |
| C27 | H52 | 1.082412 |
| C28 | H53 | 1.082014 |
Solvation input
| CPCM Dielectric | -0.03058432Eh |
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 | -1210.10649318 | Eh |
| Nuclear Repulsion | 2427.28857716 | Eh |
| Electronic Energy | -3637.39507033 | Eh |
| One Electron Energy | -6465.91136814 | Eh |
| Two Electron Energy | 2828.51629780 | Eh |
| Potential Energy | -2414.82100292 | Eh |
| Kinetic Energy | 1204.71450975 | Eh |
| Virial Ratio | 2.00447574 | |
| Dispersion correction | -0.025541501 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.24990 | -33.08325 | 2.16666 |
| y | 17.09132 | -17.70278 | -0.61147 |
| z | 14.73711 | -13.56961 | 1.16750 |
| μ [Debye] | 6.44603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10649318 | Eh |
| Final Single Point Energy | -1210.13203468 | |
| CPCM Dielectric | -0.03058432 | Eh |
| Nuclear Repulsion | 2427.28857716 | Eh |
| Dispersion correction | -0.025541501 | Eh |
Report data
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