GENERAL INFO
| Title: | Cyphenothrin_RR_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420603 |
| 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 | 1.345995 |
| O1 | C15 | 1.421907 |
| O2 | C11 | 1.204610 |
| O3 | C23 | 1.369129 |
| O3 | C20 | 1.363028 |
| N4 | C17 | 1.148101 |
| C5 | C7 | 1.523016 |
| C5 | C8 | 1.508802 |
| C5 | C6 | 1.499370 |
| C5 | C9 | 1.508499 |
| C6 | C7 | 1.511340 |
| C6 | H29 | 1.085294 |
| C6 | C10 | 1.480053 |
| C7 | H30 | 1.084807 |
| C7 | C11 | 1.469368 |
| C8 | H31 | 1.092200 |
| C8 | H33 | 1.091984 |
| C8 | H32 | 1.088169 |
| C9 | H34 | 1.092030 |
| C9 | H35 | 1.089423 |
| C9 | H36 | 1.091793 |
| C10 | C12 | 1.336139 |
| C10 | H37 | 1.086332 |
| C12 | C13 | 1.499085 |
| C12 | C14 | 1.498886 |
| C13 | H39 | 1.095209 |
| C13 | H40 | 1.093657 |
| C13 | H38 | 1.089948 |
| C14 | H41 | 1.093553 |
| C14 | H42 | 1.090074 |
| C14 | H43 | 1.093415 |
| C15 | C16 | 1.511146 |
| C15 | H44 | 1.094812 |
| C15 | C17 | 1.464457 |
| C16 | C19 | 1.390352 |
| C16 | C18 | 1.385848 |
| C18 | H45 | 1.083363 |
| C18 | C20 | 1.389610 |
| C19 | C21 | 1.385301 |
| C19 | H46 | 1.083116 |
| C20 | C22 | 1.387230 |
| C21 | H47 | 1.081985 |
| C21 | C22 | 1.387105 |
| C22 | H48 | 1.082638 |
| C23 | C25 | 1.390094 |
| C23 | C24 | 1.387942 |
| C24 | C26 | 1.387202 |
| C24 | H49 | 1.083003 |
| C25 | H50 | 1.083097 |
| C25 | C27 | 1.387724 |
| C26 | H51 | 1.082420 |
| C26 | C28 | 1.388020 |
| C27 | C28 | 1.388348 |
| C27 | H52 | 1.082471 |
| C28 | H53 | 1.082016 |
Solvation input
| CPCM Dielectric | -0.03004987Eh |
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 | -1210.10691468 | Eh |
| Nuclear Repulsion | 2470.77311332 | Eh |
| Electronic Energy | -3680.88002800 | Eh |
| One Electron Energy | -6552.86862239 | Eh |
| Two Electron Energy | 2871.98859439 | Eh |
| Potential Energy | -2414.81454034 | Eh |
| Kinetic Energy | 1204.70762565 | Eh |
| Virial Ratio | 2.00448183 | |
| Dispersion correction | -0.025732669 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.14083 | -31.29436 | 1.84647 |
| y | 19.58153 | -19.55182 | 0.02970 |
| z | 14.01143 | -12.82953 | 1.18190 |
| μ [Debye] | 5.57300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10691468 | Eh |
| Final Single Point Energy | -1210.13264735 | |
| CPCM Dielectric | -0.03004987 | Eh |
| Nuclear Repulsion | 2470.77311332 | Eh |
| Dispersion correction | -0.025732669 | Eh |
Report data
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