GENERAL INFO
| Title: | Tetramethrin_RS_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406571 |
| 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 | 1.343466 |
| O1 | C14 | 1.418295 |
| O2 | C12 | 1.205715 |
| O3 | C23 | 1.204638 |
| O4 | C24 | 1.202666 |
| N5 | C14 | 1.428845 |
| N5 | C23 | 1.389627 |
| N5 | C24 | 1.391894 |
| C6 | C10 | 1.509000 |
| C6 | C9 | 1.511990 |
| C6 | C8 | 1.515455 |
| C6 | C7 | 1.488903 |
| C7 | H25 | 1.086297 |
| C7 | C11 | 1.482787 |
| C7 | C8 | 1.538651 |
| C8 | H26 | 1.083721 |
| C8 | C12 | 1.468182 |
| C9 | H27 | 1.090669 |
| C9 | H29 | 1.091482 |
| C9 | H28 | 1.091794 |
| C10 | H30 | 1.091710 |
| C10 | H32 | 1.091597 |
| C10 | H31 | 1.085536 |
| C11 | C13 | 1.336259 |
| C11 | H33 | 1.085591 |
| C13 | C15 | 1.497803 |
| C13 | C16 | 1.496986 |
| C14 | H34 | 1.089774 |
| C14 | H35 | 1.087465 |
| C15 | H37 | 1.090107 |
| C15 | H38 | 1.093411 |
| C15 | H36 | 1.094226 |
| C16 | H40 | 1.088510 |
| C16 | H39 | 1.092980 |
| C16 | H41 | 1.094136 |
| C17 | C18 | 1.333334 |
| C17 | C23 | 1.484249 |
| C17 | C19 | 1.483591 |
| C18 | C24 | 1.484988 |
| C18 | C20 | 1.482924 |
| C19 | C21 | 1.529769 |
| C19 | H42 | 1.095318 |
| C19 | H43 | 1.092774 |
| C20 | H45 | 1.092661 |
| C20 | H44 | 1.094904 |
| C20 | C22 | 1.530182 |
| C21 | H47 | 1.093828 |
| C21 | C22 | 1.528558 |
| C21 | H46 | 1.090898 |
| C22 | H49 | 1.094533 |
| C22 | H48 | 1.091102 |
Solvation input
| CPCM Dielectric | -0.03429091Eh |
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 | -1094.87574124 | Eh |
| Nuclear Repulsion | 2224.68104204 | Eh |
| Electronic Energy | -3319.55678328 | Eh |
| One Electron Energy | -5912.02459375 | Eh |
| Two Electron Energy | 2592.46781047 | Eh |
| Potential Energy | -2184.91663558 | Eh |
| Kinetic Energy | 1090.04089434 | Eh |
| Virial Ratio | 2.00443547 | |
| Dispersion correction | -0.027720771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.82679 | -7.49722 | -0.67043 |
| y | 20.32198 | -18.99592 | 1.32606 |
| z | 5.58734 | -6.14757 | -0.56024 |
| μ [Debye] | 4.03639 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87574124 | Eh |
| Final Single Point Energy | -1094.90346201 | |
| CPCM Dielectric | -0.03429091 | Eh |
| Nuclear Repulsion | 2224.68104204 | Eh |
| Dispersion correction | -0.027720771 | Eh |
Report data
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