GENERAL INFO
| Title: | Tetramethrin_RR_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408135 |
| 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 | C14 | 1.422138 |
| O1 | C12 | 1.342249 |
| O2 | C12 | 1.205743 |
| O3 | C23 | 1.204139 |
| O4 | C24 | 1.203833 |
| N5 | C14 | 1.425005 |
| N5 | C23 | 1.389453 |
| N5 | C24 | 1.390002 |
| C6 | C8 | 1.522031 |
| C6 | C10 | 1.509116 |
| C6 | C7 | 1.498231 |
| C6 | C9 | 1.508090 |
| C7 | C8 | 1.510891 |
| C7 | H25 | 1.085854 |
| C7 | C11 | 1.482790 |
| C8 | H26 | 1.084793 |
| C8 | C12 | 1.473190 |
| C9 | H27 | 1.088056 |
| C9 | H28 | 1.092004 |
| C9 | H29 | 1.092180 |
| C10 | H31 | 1.091776 |
| C10 | H32 | 1.092201 |
| C10 | H30 | 1.089638 |
| C11 | H33 | 1.086364 |
| C11 | C13 | 1.335926 |
| C13 | C15 | 1.498653 |
| C13 | C16 | 1.497910 |
| C14 | H34 | 1.088328 |
| C14 | H35 | 1.088103 |
| C15 | H38 | 1.093334 |
| C15 | H36 | 1.093533 |
| C15 | H37 | 1.090091 |
| C16 | H39 | 1.088787 |
| C16 | H41 | 1.093179 |
| C16 | H40 | 1.093544 |
| C17 | C18 | 1.333879 |
| C17 | C19 | 1.483242 |
| C17 | C23 | 1.483354 |
| C18 | C24 | 1.485264 |
| C18 | C20 | 1.483424 |
| C19 | H43 | 1.094829 |
| C19 | H42 | 1.092815 |
| C19 | C21 | 1.529867 |
| C20 | C22 | 1.529669 |
| C20 | H45 | 1.094896 |
| C20 | H44 | 1.092720 |
| C21 | H47 | 1.090911 |
| C21 | C22 | 1.528005 |
| C21 | H46 | 1.093911 |
| C22 | H48 | 1.093953 |
| C22 | H49 | 1.090942 |
Solvation input
| CPCM Dielectric | -0.03146589Eh |
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 | -1094.87956068 | Eh |
| Nuclear Repulsion | 2052.39743533 | Eh |
| Electronic Energy | -3147.27699600 | Eh |
| One Electron Energy | -5567.14873078 | Eh |
| Two Electron Energy | 2419.87173478 | Eh |
| Potential Energy | -2184.91603853 | Eh |
| Kinetic Energy | 1090.03647785 | Eh |
| Virial Ratio | 2.00444305 | |
| Dispersion correction | -0.022272563 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.03399 | 22.90855 | 0.87456 |
| y | -16.45168 | 14.93484 | -1.51683 |
| z | -3.35411 | 3.91692 | 0.56281 |
| μ [Debye] | 4.67470 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87956068 | Eh |
| Final Single Point Energy | -1094.90183324 | |
| CPCM Dielectric | -0.03146589 | Eh |
| Nuclear Repulsion | 2052.39743533 | Eh |
| Dispersion correction | -0.022272563 | Eh |
Report data
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