GENERAL INFO
| Title: | Cyphenothrin_RR_CONF649_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413611 |
| 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 | 1.347550 |
| O1 | C15 | 1.414350 |
| O2 | C11 | 1.205895 |
| O3 | C20 | 1.361345 |
| O3 | C23 | 1.370624 |
| N4 | C17 | 1.148906 |
| C5 | C7 | 1.523051 |
| C5 | C9 | 1.509669 |
| C5 | C6 | 1.487496 |
| C5 | C8 | 1.508778 |
| C6 | C7 | 1.520876 |
| C6 | C10 | 1.485976 |
| C6 | H29 | 1.088120 |
| C7 | H30 | 1.083912 |
| C7 | C11 | 1.465857 |
| C8 | H33 | 1.091862 |
| C8 | H31 | 1.087656 |
| C8 | H32 | 1.091828 |
| C9 | H34 | 1.092018 |
| C9 | H35 | 1.090163 |
| C9 | H36 | 1.091549 |
| C10 | C12 | 1.335560 |
| C10 | H37 | 1.086821 |
| C12 | C14 | 1.498146 |
| C12 | C13 | 1.498727 |
| C13 | H40 | 1.094079 |
| C13 | H38 | 1.092580 |
| C13 | H39 | 1.088647 |
| C14 | H41 | 1.093430 |
| C14 | H43 | 1.093224 |
| C14 | H42 | 1.090013 |
| C15 | H44 | 1.094256 |
| C15 | C17 | 1.470753 |
| C15 | C16 | 1.509791 |
| C16 | C19 | 1.386751 |
| C16 | C18 | 1.389893 |
| C18 | H45 | 1.082646 |
| C18 | C20 | 1.387984 |
| C19 | H46 | 1.082539 |
| C19 | C21 | 1.388041 |
| C20 | C22 | 1.390834 |
| C21 | C22 | 1.383743 |
| C21 | H47 | 1.081935 |
| C22 | H48 | 1.082718 |
| C23 | C25 | 1.389592 |
| C23 | C24 | 1.386792 |
| C24 | H49 | 1.082851 |
| C24 | C26 | 1.388005 |
| C25 | C27 | 1.386930 |
| C25 | H50 | 1.083097 |
| C26 | H51 | 1.082418 |
| C26 | C28 | 1.387564 |
| C27 | H52 | 1.082335 |
| C27 | C28 | 1.389094 |
| C28 | H53 | 1.082061 |
Solvation input
| CPCM Dielectric | -0.03042054Eh |
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 | -1210.10593854 | Eh |
| Nuclear Repulsion | 2504.92684945 | Eh |
| Electronic Energy | -3715.03278799 | Eh |
| One Electron Energy | -6621.27147498 | Eh |
| Two Electron Energy | 2906.23868700 | Eh |
| Potential Energy | -2414.81682518 | Eh |
| Kinetic Energy | 1204.71088664 | Eh |
| Virial Ratio | 2.00447830 | |
| Dispersion correction | -0.025869041 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.20888 | -26.34138 | 0.86749 |
| y | 15.66135 | -16.09001 | -0.42866 |
| z | -2.69061 | 0.79719 | -1.89342 |
| μ [Debye] | 5.40473 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10593854 | Eh |
| Final Single Point Energy | -1210.13180758 | |
| CPCM Dielectric | -0.03042054 | Eh |
| Nuclear Repulsion | 2504.92684945 | Eh |
| Dispersion correction | -0.025869041 | Eh |
Report data
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