GENERAL INFO
| Title: | Cyphenothrin_RR_CONF423_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420479 |
| 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 | 1.347426 |
| O1 | C15 | 1.424261 |
| O2 | C11 | 1.205155 |
| O3 | C23 | 1.372158 |
| O3 | C20 | 1.360231 |
| N4 | C17 | 1.148330 |
| C5 | C9 | 1.509894 |
| C5 | C7 | 1.523718 |
| C5 | C6 | 1.489102 |
| C5 | C8 | 1.508838 |
| C6 | C10 | 1.486401 |
| C6 | H29 | 1.088283 |
| C6 | C7 | 1.518671 |
| C7 | H30 | 1.083892 |
| C7 | C11 | 1.467748 |
| C8 | H31 | 1.091842 |
| C8 | H33 | 1.091976 |
| C8 | H32 | 1.087350 |
| C9 | H34 | 1.092085 |
| C9 | H35 | 1.090261 |
| C9 | H36 | 1.091701 |
| C10 | H37 | 1.087164 |
| C10 | C12 | 1.335549 |
| C12 | C14 | 1.498491 |
| C12 | C13 | 1.497639 |
| C13 | H40 | 1.093056 |
| C13 | H39 | 1.093527 |
| C13 | H38 | 1.087963 |
| C14 | H43 | 1.093363 |
| C14 | H41 | 1.090029 |
| C14 | H42 | 1.093190 |
| C15 | C16 | 1.508046 |
| C15 | C17 | 1.464636 |
| C15 | H44 | 1.094097 |
| C16 | C19 | 1.386965 |
| C16 | C18 | 1.391639 |
| C18 | H45 | 1.083846 |
| C18 | C20 | 1.387218 |
| C19 | H46 | 1.082116 |
| C19 | C21 | 1.388696 |
| C20 | C22 | 1.391456 |
| C21 | H47 | 1.081959 |
| C21 | C22 | 1.383257 |
| C22 | H48 | 1.082805 |
| C23 | C25 | 1.385927 |
| C23 | C24 | 1.389072 |
| C24 | H49 | 1.083204 |
| C24 | C26 | 1.386945 |
| C25 | C27 | 1.388526 |
| C25 | H50 | 1.082823 |
| C26 | C28 | 1.389241 |
| C26 | H51 | 1.082356 |
| C27 | H52 | 1.082361 |
| C27 | C28 | 1.387489 |
| C28 | H53 | 1.082080 |
Solvation input
| CPCM Dielectric | -0.02823747Eh |
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 | -1210.10560525 | Eh |
| Nuclear Repulsion | 2481.99144956 | Eh |
| Electronic Energy | -3692.09705481 | Eh |
| One Electron Energy | -6575.34452034 | Eh |
| Two Electron Energy | 2883.24746553 | Eh |
| Potential Energy | -2414.81393778 | Eh |
| Kinetic Energy | 1204.70833252 | Eh |
| Virial Ratio | 2.00448015 | |
| Dispersion correction | -0.025577277 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.95696 | -25.79780 | 1.15917 |
| y | 22.59021 | -22.10173 | 0.48848 |
| z | -1.92733 | 0.66079 | -1.26654 |
| μ [Debye] | 4.53723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10560525 | Eh |
| Final Single Point Energy | -1210.13118253 | |
| CPCM Dielectric | -0.02823747 | Eh |
| Nuclear Repulsion | 2481.99144956 | Eh |
| Dispersion correction | -0.025577277 | Eh |
Report data
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