GENERAL INFO
| Title: | Cyphenothrin_RR_CONF417_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413666 |
| 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 | 1.347253 |
| O1 | C15 | 1.424757 |
| O2 | C11 | 1.205607 |
| O3 | C23 | 1.370418 |
| O3 | C20 | 1.361223 |
| N4 | C17 | 1.148292 |
| C5 | C8 | 1.508817 |
| C5 | C9 | 1.509705 |
| C5 | C6 | 1.487970 |
| C5 | C7 | 1.524600 |
| C6 | H29 | 1.088151 |
| C6 | C7 | 1.519989 |
| C6 | C10 | 1.486310 |
| C7 | C11 | 1.467465 |
| C7 | H30 | 1.083714 |
| C8 | H31 | 1.087691 |
| C8 | H32 | 1.092175 |
| C8 | H33 | 1.091947 |
| C9 | H36 | 1.092147 |
| C9 | H35 | 1.091619 |
| C9 | H34 | 1.090233 |
| C10 | C12 | 1.335607 |
| C10 | H37 | 1.086878 |
| C12 | C14 | 1.498054 |
| C12 | C13 | 1.497584 |
| C13 | H39 | 1.093796 |
| C13 | H38 | 1.088264 |
| C13 | H40 | 1.092975 |
| C14 | H42 | 1.090068 |
| C14 | H41 | 1.093453 |
| C14 | H43 | 1.093186 |
| C15 | H44 | 1.094344 |
| C15 | C17 | 1.464618 |
| C15 | C16 | 1.508786 |
| C16 | C18 | 1.388422 |
| C16 | C19 | 1.390157 |
| C18 | C20 | 1.389955 |
| C18 | H45 | 1.082630 |
| C19 | H46 | 1.083209 |
| C19 | C21 | 1.385679 |
| C20 | C22 | 1.388581 |
| C21 | H47 | 1.081913 |
| C21 | C22 | 1.385768 |
| C22 | H48 | 1.082793 |
| C23 | C24 | 1.386629 |
| C23 | C25 | 1.389426 |
| C24 | H49 | 1.082852 |
| C24 | C26 | 1.387876 |
| C25 | C27 | 1.387114 |
| C25 | H50 | 1.083261 |
| C26 | H51 | 1.082429 |
| C26 | C28 | 1.387636 |
| C27 | C28 | 1.388893 |
| C27 | H52 | 1.082445 |
| C28 | H53 | 1.082050 |
Solvation input
| CPCM Dielectric | -0.02817038Eh |
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 | -1210.10586475 | Eh |
| Nuclear Repulsion | 2459.41340021 | Eh |
| Electronic Energy | -3669.51926496 | Eh |
| One Electron Energy | -6530.30885476 | Eh |
| Two Electron Energy | 2860.78958980 | Eh |
| Potential Energy | -2414.81270094 | Eh |
| Kinetic Energy | 1204.70683619 | Eh |
| Virial Ratio | 2.00448161 | |
| Dispersion correction | -0.025321247 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.45216 | -22.39159 | 1.06057 |
| y | 23.19248 | -23.29647 | -0.10400 |
| z | 9.60392 | -8.75903 | 0.84490 |
| μ [Debye] | 3.45672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10586475 | Eh |
| Final Single Point Energy | -1210.131186 | |
| CPCM Dielectric | -0.02817038 | Eh |
| Nuclear Repulsion | 2459.41340021 | Eh |
| Dispersion correction | -0.025321247 | Eh |
Report data
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