GENERAL INFO
| Title: | Cyphenothrin_RR_CONF601_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420438 |
| 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 | 1.418253 |
| O1 | C11 | 1.349232 |
| O2 | C11 | 1.204668 |
| O3 | C20 | 1.360329 |
| O3 | C23 | 1.373003 |
| N4 | C17 | 1.148514 |
| C5 | C9 | 1.510242 |
| C5 | C8 | 1.508735 |
| C5 | C7 | 1.522865 |
| C5 | C6 | 1.488667 |
| C6 | C10 | 1.486250 |
| C6 | H29 | 1.088179 |
| C6 | C7 | 1.521264 |
| C7 | C11 | 1.467817 |
| C7 | H30 | 1.083810 |
| C8 | H33 | 1.092074 |
| C8 | H31 | 1.091744 |
| C8 | H32 | 1.087333 |
| C9 | H35 | 1.090231 |
| C9 | H34 | 1.092051 |
| C9 | H36 | 1.091687 |
| C10 | H37 | 1.087132 |
| C10 | C12 | 1.335517 |
| C12 | C14 | 1.498380 |
| C12 | C13 | 1.497403 |
| C13 | H40 | 1.093500 |
| C13 | H38 | 1.093002 |
| C13 | H39 | 1.088234 |
| C14 | H43 | 1.093255 |
| C14 | H42 | 1.089991 |
| C14 | H41 | 1.093318 |
| C15 | C16 | 1.510073 |
| C15 | H44 | 1.094530 |
| C15 | C17 | 1.465402 |
| C16 | C19 | 1.391412 |
| C16 | C18 | 1.384537 |
| C18 | C20 | 1.391445 |
| C18 | H45 | 1.083728 |
| C19 | H46 | 1.082559 |
| C19 | C21 | 1.383993 |
| C20 | C22 | 1.388551 |
| C21 | H47 | 1.082043 |
| C21 | C22 | 1.388890 |
| C22 | H48 | 1.082088 |
| C23 | C24 | 1.385624 |
| C23 | C25 | 1.388634 |
| C24 | C26 | 1.388833 |
| C24 | H49 | 1.082898 |
| C25 | H50 | 1.083168 |
| C25 | C27 | 1.386944 |
| C26 | C28 | 1.387443 |
| C26 | H51 | 1.082350 |
| C27 | H52 | 1.082355 |
| C27 | C28 | 1.389249 |
| C28 | H53 | 1.082101 |
Solvation input
| CPCM Dielectric | -0.02922661Eh |
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 | -1210.10564824 | Eh |
| Nuclear Repulsion | 2403.55197968 | Eh |
| Electronic Energy | -3613.65762792 | Eh |
| One Electron Energy | -6418.48832724 | Eh |
| Two Electron Energy | 2804.83069933 | Eh |
| Potential Energy | -2414.81026501 | Eh |
| Kinetic Energy | 1204.70461677 | Eh |
| Virial Ratio | 2.00448328 | |
| Dispersion correction | -0.024819533 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.56345 | -21.58898 | 1.97446 |
| y | 26.04883 | -26.69023 | -0.64140 |
| z | 6.08089 | -5.92594 | 0.15495 |
| μ [Debye] | 5.29153 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10564824 | Eh |
| Final Single Point Energy | -1210.13046777 | |
| CPCM Dielectric | -0.02922661 | Eh |
| Nuclear Repulsion | 2403.55197968 | Eh |
| Dispersion correction | -0.024819533 | Eh |
Report data
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