GENERAL INFO
| Title: | Cyphenothrin_RR_CONF426_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413660 |
| 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 | 1.348059 |
| O1 | C15 | 1.417604 |
| O2 | C11 | 1.205500 |
| O3 | C23 | 1.369806 |
| O3 | C20 | 1.362128 |
| N4 | C17 | 1.148936 |
| C5 | C9 | 1.509125 |
| C5 | C6 | 1.488615 |
| C5 | C7 | 1.525561 |
| C5 | C8 | 1.508281 |
| C6 | C10 | 1.485854 |
| C6 | H29 | 1.087747 |
| C6 | C7 | 1.517068 |
| C7 | H30 | 1.084145 |
| C7 | C11 | 1.467643 |
| C8 | H33 | 1.091871 |
| C8 | H31 | 1.088314 |
| C8 | H32 | 1.091921 |
| C9 | H34 | 1.092125 |
| C9 | H35 | 1.090037 |
| C9 | H36 | 1.091636 |
| C10 | C12 | 1.335590 |
| C10 | H37 | 1.086452 |
| C12 | C14 | 1.497964 |
| C12 | C13 | 1.497115 |
| C13 | H40 | 1.093006 |
| C13 | H38 | 1.089044 |
| C13 | H39 | 1.093711 |
| C14 | H43 | 1.093337 |
| C14 | H41 | 1.090087 |
| C14 | H42 | 1.093183 |
| C15 | C16 | 1.508847 |
| C15 | H44 | 1.093902 |
| C15 | C17 | 1.469975 |
| C16 | C19 | 1.387055 |
| C16 | C18 | 1.390925 |
| C18 | H45 | 1.083481 |
| C18 | C20 | 1.387696 |
| C19 | H46 | 1.082541 |
| C19 | C21 | 1.388035 |
| C20 | C22 | 1.390640 |
| C21 | C22 | 1.383497 |
| C21 | H47 | 1.081898 |
| C22 | H48 | 1.082741 |
| C23 | C24 | 1.387155 |
| C23 | C25 | 1.389503 |
| C24 | H49 | 1.082899 |
| C24 | C26 | 1.387747 |
| C25 | H50 | 1.083058 |
| C25 | C27 | 1.387361 |
| C26 | H51 | 1.082387 |
| C26 | C28 | 1.387728 |
| C27 | H52 | 1.082369 |
| C27 | C28 | 1.388738 |
| C28 | H53 | 1.082015 |
Solvation input
| CPCM Dielectric | -0.03050101Eh |
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 | -1210.10692412 | Eh |
| Nuclear Repulsion | 2460.11518597 | Eh |
| Electronic Energy | -3670.22211009 | Eh |
| One Electron Energy | -6531.76543723 | Eh |
| Two Electron Energy | 2861.54332713 | Eh |
| Potential Energy | -2414.80769907 | Eh |
| Kinetic Energy | 1204.70077495 | Eh |
| Virial Ratio | 2.00448755 | |
| Dispersion correction | -0.024767620 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.57010 | -25.92267 | 0.64743 |
| y | 19.84822 | -19.94845 | -0.10023 |
| z | -1.38460 | -0.52098 | -1.90558 |
| μ [Debye] | 5.12187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10692412 | Eh |
| Final Single Point Energy | -1210.13169174 | |
| CPCM Dielectric | -0.03050101 | Eh |
| Nuclear Repulsion | 2460.11518597 | Eh |
| Dispersion correction | -0.024767620 | Eh |
Report data
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