GENERAL INFO
| Title: | Cyphenothrin_RR_CONF982_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413557 |
| 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 | 1.421481 |
| O1 | C11 | 1.340978 |
| O2 | C11 | 1.207102 |
| O3 | C20 | 1.360812 |
| O3 | C23 | 1.372703 |
| N4 | C17 | 1.148563 |
| C5 | C9 | 1.509850 |
| C5 | C6 | 1.489962 |
| C5 | C8 | 1.509372 |
| C5 | C7 | 1.524912 |
| C6 | H29 | 1.087408 |
| C6 | C10 | 1.486906 |
| C6 | C7 | 1.517773 |
| C7 | H30 | 1.084271 |
| C7 | C11 | 1.468660 |
| C8 | H31 | 1.091954 |
| C8 | H32 | 1.091753 |
| C8 | H33 | 1.087772 |
| C9 | H34 | 1.090103 |
| C9 | H35 | 1.091659 |
| C9 | H36 | 1.092039 |
| C10 | C12 | 1.335266 |
| C10 | H37 | 1.086617 |
| C12 | C13 | 1.497421 |
| C12 | C14 | 1.497839 |
| C13 | H38 | 1.092964 |
| C13 | H39 | 1.092495 |
| C13 | H40 | 1.088397 |
| C14 | H42 | 1.093159 |
| C14 | H41 | 1.090059 |
| C14 | H43 | 1.093423 |
| C15 | C17 | 1.469415 |
| C15 | H44 | 1.094198 |
| C15 | C16 | 1.506497 |
| C16 | C19 | 1.386019 |
| C16 | C18 | 1.390365 |
| C18 | C20 | 1.386408 |
| C18 | H45 | 1.083716 |
| C19 | C21 | 1.389030 |
| C19 | H46 | 1.082503 |
| C20 | C22 | 1.391298 |
| C21 | H47 | 1.081920 |
| C21 | C22 | 1.383574 |
| C22 | H48 | 1.082747 |
| C23 | C24 | 1.388583 |
| C23 | C25 | 1.384787 |
| C24 | H49 | 1.082533 |
| C24 | C26 | 1.386502 |
| C25 | H50 | 1.082339 |
| C25 | C27 | 1.388320 |
| C26 | H51 | 1.081829 |
| C26 | C28 | 1.388283 |
| C27 | H52 | 1.081589 |
| C27 | C28 | 1.386808 |
| C28 | H53 | 1.081825 |
Solvation input
| CPCM Dielectric | -0.03322387Eh |
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 | -1210.10370855 | Eh |
| Nuclear Repulsion | 2539.02332530 | Eh |
| Electronic Energy | -3749.12703385 | Eh |
| One Electron Energy | -6689.00950639 | Eh |
| Two Electron Energy | 2939.88247254 | Eh |
| Potential Energy | -2414.83954370 | Eh |
| Kinetic Energy | 1204.73583515 | Eh |
| Virial Ratio | 2.00445564 | |
| Dispersion correction | -0.027899110 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.23721 | -25.62615 | 1.61106 |
| y | 17.14753 | -17.37386 | -0.22632 |
| z | -9.19116 | 6.80631 | -2.38485 |
| μ [Debye] | 7.33793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10370855 | Eh |
| Final Single Point Energy | -1210.13160766 | |
| CPCM Dielectric | -0.03322387 | Eh |
| Nuclear Repulsion | 2539.0233253 | Eh |
| Dispersion correction | -0.027899110 | Eh |
Report data
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