GENERAL INFO
| Title: | Tetramethrin_RR_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406895 |
| 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 | 1.341061 |
| O1 | C14 | 1.421032 |
| O2 | C12 | 1.206590 |
| O3 | C23 | 1.203919 |
| O4 | C24 | 1.204752 |
| N5 | C24 | 1.388645 |
| N5 | C14 | 1.426243 |
| N5 | C23 | 1.389127 |
| C6 | C10 | 1.509087 |
| C6 | C9 | 1.509274 |
| C6 | C7 | 1.490901 |
| C6 | C8 | 1.525367 |
| C7 | H25 | 1.087913 |
| C7 | C8 | 1.512883 |
| C7 | C11 | 1.486743 |
| C8 | C12 | 1.471997 |
| C8 | H26 | 1.084329 |
| C9 | H28 | 1.092021 |
| C9 | H27 | 1.087793 |
| C9 | H29 | 1.092214 |
| C10 | H31 | 1.091873 |
| C10 | H32 | 1.092232 |
| C10 | H30 | 1.090184 |
| C11 | H33 | 1.087018 |
| C11 | C13 | 1.335541 |
| C13 | C16 | 1.497370 |
| C13 | C15 | 1.498441 |
| C14 | H34 | 1.088128 |
| C14 | H35 | 1.088214 |
| C15 | H36 | 1.093430 |
| C15 | H37 | 1.090122 |
| C15 | H38 | 1.093236 |
| C16 | H40 | 1.088201 |
| C16 | H41 | 1.093577 |
| C16 | H39 | 1.093153 |
| C17 | C18 | 1.333531 |
| C17 | C23 | 1.484551 |
| C17 | C19 | 1.482731 |
| C18 | C24 | 1.483571 |
| C18 | C20 | 1.483131 |
| C19 | H42 | 1.092376 |
| C19 | C21 | 1.529577 |
| C19 | H43 | 1.094795 |
| C20 | H44 | 1.092299 |
| C20 | H45 | 1.094600 |
| C20 | C22 | 1.529816 |
| C21 | C22 | 1.527645 |
| C21 | H47 | 1.090997 |
| C21 | H46 | 1.093814 |
| C22 | H48 | 1.093717 |
| C22 | H49 | 1.091031 |
Solvation input
| CPCM Dielectric | -0.03024176Eh |
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 | -1094.87838235 | Eh |
| Nuclear Repulsion | 2085.42273227 | Eh |
| Electronic Energy | -3180.30111462 | Eh |
| One Electron Energy | -5633.18362331 | Eh |
| Two Electron Energy | 2452.88250870 | Eh |
| Potential Energy | -2184.92201811 | Eh |
| Kinetic Energy | 1090.04363576 | Eh |
| Virial Ratio | 2.00443537 | |
| Dispersion correction | -0.023378343 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.53739 | 16.88575 | 1.34837 |
| y | -15.59019 | 14.14415 | -1.44604 |
| z | -1.71216 | 1.14981 | -0.56234 |
| μ [Debye] | 5.22483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87838235 | Eh |
| Final Single Point Energy | -1094.90176069 | |
| CPCM Dielectric | -0.03024176 | Eh |
| Nuclear Repulsion | 2085.42273227 | Eh |
| Dispersion correction | -0.023378343 | Eh |
Report data
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