GENERAL INFO
| Title: | Cyphenothrin_RR_CONF100_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420613 |
| 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 | 1.422567 |
| O1 | C11 | 1.346973 |
| O2 | C11 | 1.204800 |
| O3 | C23 | 1.370684 |
| O3 | C20 | 1.361538 |
| N4 | C17 | 1.148436 |
| C5 | C7 | 1.522004 |
| C5 | C9 | 1.509259 |
| C5 | C8 | 1.509538 |
| C5 | C6 | 1.498299 |
| C6 | H29 | 1.085553 |
| C6 | C10 | 1.476546 |
| C6 | C7 | 1.517521 |
| C7 | H30 | 1.084440 |
| C7 | C11 | 1.468394 |
| C8 | H31 | 1.093117 |
| C8 | H33 | 1.092653 |
| C8 | H32 | 1.088288 |
| C9 | H36 | 1.089338 |
| C9 | H35 | 1.092282 |
| C9 | H34 | 1.092141 |
| C10 | H37 | 1.085929 |
| C10 | C12 | 1.336170 |
| C12 | C14 | 1.497879 |
| C12 | C13 | 1.506442 |
| C13 | H39 | 1.090052 |
| C13 | H40 | 1.091323 |
| C13 | H38 | 1.092416 |
| C14 | H43 | 1.093534 |
| C14 | H42 | 1.090321 |
| C14 | H41 | 1.093833 |
| C15 | C16 | 1.510706 |
| C15 | H44 | 1.094810 |
| C15 | C17 | 1.465198 |
| C16 | C19 | 1.385796 |
| C16 | C18 | 1.390502 |
| C18 | H45 | 1.083786 |
| C18 | C20 | 1.386865 |
| C19 | H46 | 1.082418 |
| C19 | C21 | 1.388661 |
| C20 | C22 | 1.390914 |
| C21 | H47 | 1.081992 |
| C21 | C22 | 1.383899 |
| C22 | H48 | 1.082866 |
| C23 | C25 | 1.386532 |
| C23 | C24 | 1.389521 |
| C24 | H49 | 1.083491 |
| C24 | C26 | 1.386988 |
| C25 | C27 | 1.388105 |
| C25 | H50 | 1.082795 |
| C26 | H51 | 1.082578 |
| C26 | C28 | 1.389098 |
| C27 | H52 | 1.082377 |
| C27 | C28 | 1.387514 |
| C28 | H53 | 1.082018 |
Solvation input
| CPCM Dielectric | -0.03108897Eh |
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 | -1210.10576609 | Eh |
| Nuclear Repulsion | 2513.53130609 | Eh |
| Electronic Energy | -3723.63707218 | Eh |
| One Electron Energy | -6638.17190116 | Eh |
| Two Electron Energy | 2914.53482898 | Eh |
| Potential Energy | -2414.80466609 | Eh |
| Kinetic Energy | 1204.69890000 | Eh |
| Virial Ratio | 2.00448815 | |
| Dispersion correction | -0.026840126 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.98707 | -31.32976 | 1.65731 |
| y | 21.08350 | -20.52945 | 0.55405 |
| z | -5.40861 | 4.15489 | -1.25373 |
| μ [Debye] | 5.46663 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10576609 | Eh |
| Final Single Point Energy | -1210.13260621 | |
| CPCM Dielectric | -0.03108897 | Eh |
| Nuclear Repulsion | 2513.53130609 | Eh |
| Dispersion correction | -0.026840126 | Eh |
Report data
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