GENERAL INFO
| Title: | Cyphenothrin_RR_CONF770_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413587 |
| 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 | 1.416664 |
| O1 | C11 | 1.346601 |
| O2 | C11 | 1.205496 |
| O3 | C20 | 1.362948 |
| O3 | C23 | 1.370704 |
| N4 | C17 | 1.148688 |
| C5 | C6 | 1.488542 |
| C5 | C9 | 1.509336 |
| C5 | C8 | 1.508138 |
| C5 | C7 | 1.524624 |
| C6 | C10 | 1.486391 |
| C6 | H29 | 1.087998 |
| C6 | C7 | 1.517118 |
| C7 | H30 | 1.084020 |
| C7 | C11 | 1.466007 |
| C8 | H33 | 1.091840 |
| C8 | H32 | 1.088059 |
| C8 | H31 | 1.091747 |
| C9 | H35 | 1.092038 |
| C9 | H36 | 1.090138 |
| C9 | H34 | 1.091597 |
| C10 | H37 | 1.086752 |
| C10 | C12 | 1.335475 |
| C12 | C14 | 1.498054 |
| C12 | C13 | 1.498174 |
| C13 | H38 | 1.093601 |
| C13 | H39 | 1.092636 |
| C13 | H40 | 1.088501 |
| C14 | H42 | 1.093176 |
| C14 | H43 | 1.093348 |
| C14 | H41 | 1.089979 |
| C15 | C17 | 1.470214 |
| C15 | C16 | 1.508219 |
| C15 | H44 | 1.094233 |
| C16 | C19 | 1.386679 |
| C16 | C18 | 1.389711 |
| C18 | H45 | 1.083662 |
| C18 | C20 | 1.385389 |
| C19 | H46 | 1.082591 |
| C19 | C21 | 1.388451 |
| C20 | C22 | 1.391706 |
| C21 | C22 | 1.384775 |
| C21 | H47 | 1.081877 |
| C22 | H48 | 1.082548 |
| C23 | C25 | 1.389376 |
| C23 | C24 | 1.386448 |
| C24 | C26 | 1.388108 |
| C24 | H49 | 1.082810 |
| C25 | C27 | 1.387009 |
| C25 | H50 | 1.083173 |
| C26 | H51 | 1.082377 |
| C26 | C28 | 1.387737 |
| C27 | C28 | 1.388934 |
| C27 | H52 | 1.082336 |
| C28 | H53 | 1.082044 |
Solvation input
| CPCM Dielectric | -0.03116835Eh |
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 | -1210.10675407 | Eh |
| Nuclear Repulsion | 2411.21509581 | Eh |
| Electronic Energy | -3621.32184988 | Eh |
| One Electron Energy | -6433.98549573 | Eh |
| Two Electron Energy | 2812.66364584 | Eh |
| Potential Energy | -2414.82838888 | Eh |
| Kinetic Energy | 1204.72163481 | Eh |
| Virial Ratio | 2.00447001 | |
| Dispersion correction | -0.024705419 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.89108 | -21.33514 | 0.55594 |
| y | 20.29586 | -21.13429 | -0.83843 |
| z | -0.85612 | -1.39252 | -2.24864 |
| μ [Debye] | 6.26150 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10675407 | Eh |
| Final Single Point Energy | -1210.13145949 | |
| CPCM Dielectric | -0.03116835 | Eh |
| Nuclear Repulsion | 2411.21509581 | Eh |
| Dispersion correction | -0.024705419 | Eh |
Report data
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