GENERAL INFO
| Title: | Tetramethrin_RR_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464215 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.421372 |
| O1 | C12 | 1.340578 |
| O2 | C12 | 1.206571 |
| O3 | C23 | 1.204731 |
| O4 | C24 | 1.203697 |
| N5 | C23 | 1.388409 |
| N5 | C14 | 1.425063 |
| N5 | C24 | 1.389172 |
| C6 | C7 | 1.494741 |
| C6 | C9 | 1.509327 |
| C6 | C10 | 1.510052 |
| C6 | C8 | 1.522183 |
| C7 | C8 | 1.520667 |
| C7 | H25 | 1.084454 |
| C7 | C11 | 1.476539 |
| C8 | H26 | 1.084199 |
| C8 | C12 | 1.472093 |
| C9 | H29 | 1.087639 |
| C9 | H28 | 1.092190 |
| C9 | H27 | 1.091890 |
| C10 | H30 | 1.092028 |
| C10 | H32 | 1.091721 |
| C10 | H31 | 1.089386 |
| C11 | C13 | 1.337506 |
| C11 | H33 | 1.085855 |
| C13 | C15 | 1.499147 |
| C13 | C16 | 1.498769 |
| C14 | H35 | 1.088427 |
| C14 | H34 | 1.088061 |
| C15 | H38 | 1.090309 |
| C15 | H36 | 1.093817 |
| C15 | H37 | 1.093600 |
| C16 | H41 | 1.088903 |
| C16 | H40 | 1.094374 |
| C16 | H39 | 1.093284 |
| C17 | C19 | 1.483232 |
| C17 | C23 | 1.483992 |
| C17 | C18 | 1.333859 |
| C18 | C20 | 1.482551 |
| C18 | C24 | 1.484657 |
| C19 | H42 | 1.094812 |
| C19 | H43 | 1.092709 |
| C19 | C21 | 1.529980 |
| C20 | H44 | 1.094914 |
| C20 | H45 | 1.092798 |
| C20 | C22 | 1.530236 |
| C21 | H46 | 1.090884 |
| C21 | H47 | 1.093880 |
| C21 | C22 | 1.528413 |
| C22 | H49 | 1.093920 |
| C22 | H48 | 1.090980 |
Solvation input
| CPCM Dielectric | -0.03051812Eh |
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 | -1094.87928859 | Eh |
| Nuclear Repulsion | 2063.42471711 | Eh |
| Electronic Energy | -3158.30400571 | Eh |
| One Electron Energy | -5589.21888642 | Eh |
| Two Electron Energy | 2430.91488071 | Eh |
| Potential Energy | -2184.91875573 | Eh |
| Kinetic Energy | 1090.03946714 | Eh |
| Virial Ratio | 2.00444004 | |
| Dispersion correction | -0.022401624 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.80209 | 21.88654 | 1.08445 |
| y | 12.08852 | -10.72024 | 1.36828 |
| z | 3.20343 | -2.27436 | 0.92907 |
| μ [Debye] | 5.02697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87928859 | Eh |
| Final Single Point Energy | -1094.90169022 | |
| CPCM Dielectric | -0.03051812 | Eh |
| Nuclear Repulsion | 2063.42471711 | Eh |
| Dispersion correction | -0.022401624 | Eh |
Report data
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