GENERAL INFO
| Title: | Cyphenothrin_RR_CONF550_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413628 |
| 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 | 1.419709 |
| O1 | C11 | 1.346701 |
| O2 | C11 | 1.205382 |
| O3 | C20 | 1.362278 |
| O3 | C23 | 1.370946 |
| N4 | C17 | 1.148692 |
| C5 | C7 | 1.525225 |
| C5 | C9 | 1.508866 |
| C5 | C6 | 1.489965 |
| C5 | C8 | 1.508097 |
| C6 | C7 | 1.512830 |
| C6 | C10 | 1.486035 |
| C6 | H29 | 1.087770 |
| C7 | H30 | 1.084492 |
| C7 | C11 | 1.468841 |
| C8 | H31 | 1.088679 |
| C8 | H33 | 1.091909 |
| C8 | H32 | 1.091940 |
| C9 | H35 | 1.092079 |
| C9 | H36 | 1.090210 |
| C9 | H34 | 1.091665 |
| C10 | C12 | 1.335444 |
| C10 | H37 | 1.086603 |
| C12 | C14 | 1.497793 |
| C12 | C13 | 1.497614 |
| C13 | H40 | 1.088649 |
| C13 | H38 | 1.093601 |
| C13 | H39 | 1.093074 |
| C14 | H43 | 1.093309 |
| C14 | H42 | 1.093261 |
| C14 | H41 | 1.090060 |
| C15 | C16 | 1.507316 |
| C15 | H44 | 1.093707 |
| C15 | C17 | 1.469061 |
| C16 | C19 | 1.386697 |
| C16 | C18 | 1.390486 |
| C18 | C20 | 1.387108 |
| C18 | H45 | 1.083756 |
| C19 | H46 | 1.082484 |
| C19 | C21 | 1.388551 |
| C20 | C22 | 1.390807 |
| C21 | C22 | 1.383730 |
| C21 | H47 | 1.081892 |
| C22 | H48 | 1.082774 |
| C23 | C25 | 1.386564 |
| C23 | C24 | 1.389739 |
| C24 | H49 | 1.083041 |
| C24 | C26 | 1.386923 |
| C25 | H50 | 1.082847 |
| C25 | C27 | 1.388232 |
| C26 | C28 | 1.389082 |
| C26 | H51 | 1.082461 |
| C27 | H52 | 1.082333 |
| C27 | C28 | 1.387533 |
| C28 | H53 | 1.082053 |
Solvation input
| CPCM Dielectric | -0.03097693Eh |
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 | -1210.10680961 | Eh |
| Nuclear Repulsion | 2483.10436537 | Eh |
| Electronic Energy | -3693.21117498 | Eh |
| One Electron Energy | -6577.52332028 | Eh |
| Two Electron Energy | 2884.31214530 | Eh |
| Potential Energy | -2414.81833173 | Eh |
| Kinetic Energy | 1204.71152212 | Eh |
| Virial Ratio | 2.00447849 | |
| Dispersion correction | -0.025145892 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.02485 | -27.93840 | 1.08644 |
| y | 17.91624 | -18.16427 | -0.24802 |
| z | -2.69972 | 0.41689 | -2.28283 |
| μ [Debye] | 6.45697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10680961 | Eh |
| Final Single Point Energy | -1210.1319555 | |
| CPCM Dielectric | -0.03097693 | Eh |
| Nuclear Repulsion | 2483.10436537 | Eh |
| Dispersion correction | -0.025145892 | Eh |
Report data
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