GENERAL INFO
| Title: | Cyphenothrin_RR_CONF307_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420526 |
| 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 | C15 | 1.418934 |
| O1 | C11 | 1.347513 |
| O2 | C11 | 1.204568 |
| O3 | C23 | 1.369742 |
| O3 | C20 | 1.362693 |
| N4 | C17 | 1.148435 |
| C5 | C6 | 1.495204 |
| C5 | C9 | 1.509822 |
| C5 | C7 | 1.523628 |
| C5 | C8 | 1.509311 |
| C6 | C10 | 1.476650 |
| C6 | H29 | 1.084732 |
| C6 | C7 | 1.520038 |
| C7 | H30 | 1.084193 |
| C7 | C11 | 1.468063 |
| C8 | H32 | 1.092317 |
| C8 | H31 | 1.091943 |
| C8 | H33 | 1.087822 |
| C9 | H34 | 1.089320 |
| C9 | H36 | 1.092056 |
| C9 | H35 | 1.091682 |
| C10 | H37 | 1.085695 |
| C10 | C12 | 1.337262 |
| C12 | C13 | 1.497911 |
| C12 | C14 | 1.499470 |
| C13 | H39 | 1.093336 |
| C13 | H40 | 1.088219 |
| C13 | H38 | 1.093238 |
| C14 | H42 | 1.093488 |
| C14 | H41 | 1.090137 |
| C14 | H43 | 1.093417 |
| C15 | H44 | 1.095184 |
| C15 | C17 | 1.464454 |
| C15 | C16 | 1.512549 |
| C16 | C18 | 1.388784 |
| C16 | C19 | 1.386317 |
| C18 | H45 | 1.083793 |
| C18 | C20 | 1.386230 |
| C19 | C21 | 1.387797 |
| C19 | H46 | 1.082641 |
| C20 | C22 | 1.391031 |
| C21 | C22 | 1.385653 |
| C21 | H47 | 1.081994 |
| C22 | H48 | 1.082604 |
| C23 | C25 | 1.386958 |
| C23 | C24 | 1.389493 |
| C24 | C26 | 1.387331 |
| C24 | H49 | 1.083133 |
| C25 | H50 | 1.082917 |
| C25 | C27 | 1.387773 |
| C26 | H51 | 1.082452 |
| C26 | C28 | 1.388830 |
| C27 | C28 | 1.387703 |
| C27 | H52 | 1.082370 |
| C28 | H53 | 1.082010 |
Solvation input
| CPCM Dielectric | -0.03049954Eh |
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 | -1210.10672027 | Eh |
| Nuclear Repulsion | 2442.80180938 | Eh |
| Electronic Energy | -3652.90852965 | Eh |
| One Electron Energy | -6497.11957254 | Eh |
| Two Electron Energy | 2844.21104289 | Eh |
| Potential Energy | -2414.81697886 | Eh |
| Kinetic Energy | 1204.71025859 | Eh |
| Virial Ratio | 2.00447947 | |
| Dispersion correction | -0.025189666 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.54525 | -23.60378 | 0.94147 |
| y | 23.48499 | -23.48372 | 0.00128 |
| z | -5.77528 | 4.33614 | -1.43914 |
| μ [Debye] | 4.37121 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10672027 | Eh |
| Final Single Point Energy | -1210.13190993 | |
| CPCM Dielectric | -0.03049954 | Eh |
| Nuclear Repulsion | 2442.80180938 | Eh |
| Dispersion correction | -0.025189666 | Eh |
Report data
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