GENERAL INFO
| Title: | Tetramethrin_RR_CONF153_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464230 |
| 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 | 1.422249 |
| O1 | C12 | 1.340185 |
| O2 | C12 | 1.206333 |
| O3 | C23 | 1.204067 |
| O4 | C24 | 1.203797 |
| N5 | C14 | 1.424071 |
| N5 | C23 | 1.389243 |
| N5 | C24 | 1.389438 |
| C6 | C9 | 1.508438 |
| C6 | C10 | 1.508715 |
| C6 | C8 | 1.523186 |
| C6 | C7 | 1.497170 |
| C7 | H25 | 1.086441 |
| C7 | C8 | 1.509658 |
| C7 | C11 | 1.484488 |
| C8 | H26 | 1.084835 |
| C8 | C12 | 1.473072 |
| C9 | H28 | 1.092227 |
| C9 | H29 | 1.092211 |
| C9 | H27 | 1.088089 |
| C10 | H31 | 1.092292 |
| C10 | H30 | 1.091857 |
| C10 | H32 | 1.089811 |
| C11 | H33 | 1.086397 |
| C11 | C13 | 1.335809 |
| C13 | C15 | 1.498258 |
| C13 | C16 | 1.497767 |
| C14 | H34 | 1.088668 |
| C14 | H35 | 1.088277 |
| C15 | H36 | 1.093341 |
| C15 | H37 | 1.093441 |
| C15 | H38 | 1.090125 |
| C16 | H41 | 1.093430 |
| C16 | H39 | 1.093343 |
| C16 | H40 | 1.089008 |
| C17 | C18 | 1.333736 |
| C17 | C19 | 1.483347 |
| C17 | C23 | 1.483295 |
| C18 | C24 | 1.485517 |
| C18 | C20 | 1.483152 |
| C19 | C21 | 1.529757 |
| C19 | H43 | 1.092561 |
| C19 | H42 | 1.094874 |
| C20 | C22 | 1.530265 |
| C20 | H45 | 1.092681 |
| C20 | H44 | 1.094992 |
| C21 | H47 | 1.093856 |
| C21 | H46 | 1.090964 |
| C21 | C22 | 1.528320 |
| C22 | H48 | 1.091006 |
| C22 | H49 | 1.093790 |
Solvation input
| CPCM Dielectric | -0.03101593Eh |
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 | -1094.87919175 | Eh |
| Nuclear Repulsion | 2045.81747095 | Eh |
| Electronic Energy | -3140.69666269 | Eh |
| One Electron Energy | -5553.92766787 | Eh |
| Two Electron Energy | 2413.23100518 | Eh |
| Potential Energy | -2184.91650618 | Eh |
| Kinetic Energy | 1090.03731443 | Eh |
| Virial Ratio | 2.00444194 | |
| Dispersion correction | -0.022365863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.42206 | 23.34412 | 0.92206 |
| y | -15.63223 | 14.12835 | -1.50388 |
| z | -3.03328 | 3.57287 | 0.53959 |
| μ [Debye] | 4.68892 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87919175 | Eh |
| Final Single Point Energy | -1094.90155761 | |
| CPCM Dielectric | -0.03101593 | Eh |
| Nuclear Repulsion | 2045.81747095 | Eh |
| Dispersion correction | -0.022365863 | Eh |
Report data
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