GENERAL INFO
| Title: | Tetramethrin_RS_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403675 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.343679 |
| O1 | C14 | 1.419080 |
| O2 | C12 | 1.205299 |
| O3 | C23 | 1.202875 |
| O4 | C24 | 1.204740 |
| N5 | C24 | 1.389019 |
| N5 | C14 | 1.429585 |
| N5 | C23 | 1.392747 |
| C6 | C9 | 1.508680 |
| C6 | C10 | 1.508344 |
| C6 | C8 | 1.524335 |
| C6 | C7 | 1.491435 |
| C7 | H25 | 1.087841 |
| C7 | C8 | 1.518676 |
| C7 | C11 | 1.485906 |
| C8 | H26 | 1.084159 |
| C8 | C12 | 1.471416 |
| C9 | H28 | 1.092276 |
| C9 | H27 | 1.090821 |
| C9 | H29 | 1.091930 |
| C10 | H31 | 1.087611 |
| C10 | H30 | 1.092033 |
| C10 | H32 | 1.092600 |
| C11 | H33 | 1.086551 |
| C11 | C13 | 1.334365 |
| C13 | C15 | 1.498102 |
| C13 | C16 | 1.496707 |
| C14 | H35 | 1.090058 |
| C14 | H34 | 1.087419 |
| C15 | H37 | 1.090200 |
| C15 | H38 | 1.093282 |
| C15 | H36 | 1.093479 |
| C16 | H39 | 1.088677 |
| C16 | H41 | 1.093266 |
| C16 | H40 | 1.093623 |
| C17 | C19 | 1.482843 |
| C17 | C23 | 1.484294 |
| C17 | C18 | 1.333226 |
| C18 | C20 | 1.483068 |
| C18 | C24 | 1.483455 |
| C19 | C21 | 1.529857 |
| C19 | H42 | 1.092624 |
| C19 | H43 | 1.094892 |
| C20 | H44 | 1.092641 |
| C20 | H45 | 1.095171 |
| C20 | C22 | 1.530110 |
| C21 | H47 | 1.090945 |
| C21 | H46 | 1.093882 |
| C21 | C22 | 1.528288 |
| C22 | H49 | 1.090959 |
| C22 | H48 | 1.093835 |
Solvation input
| CPCM Dielectric | -0.03323361Eh |
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 | -1094.87438342 | Eh |
| Nuclear Repulsion | 2185.30749194 | Eh |
| Electronic Energy | -3280.18187535 | Eh |
| One Electron Energy | -5833.61657757 | Eh |
| Two Electron Energy | 2553.43470221 | Eh |
| Potential Energy | -2184.91999776 | Eh |
| Kinetic Energy | 1090.04561435 | Eh |
| Virial Ratio | 2.00442988 | |
| Dispersion correction | -0.025690282 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.87757 | -10.26173 | -0.38416 |
| y | 15.39160 | -15.49197 | -0.10036 |
| z | 11.90347 | -10.67238 | 1.23108 |
| μ [Debye] | 3.28789 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87438342 | Eh |
| Final Single Point Energy | -1094.9000737 | |
| CPCM Dielectric | -0.03323361 | Eh |
| Nuclear Repulsion | 2185.30749194 | Eh |
| Dispersion correction | -0.025690282 | Eh |
Report data
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