GENERAL INFO
| Title: | Tetramethrin_RR_CONF193_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403973 |
| 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 | 1.426623 |
| O1 | C12 | 1.336345 |
| O2 | C12 | 1.209107 |
| O3 | C23 | 1.203465 |
| O4 | C24 | 1.203381 |
| N5 | C14 | 1.419508 |
| N5 | C24 | 1.390967 |
| N5 | C23 | 1.391088 |
| C6 | C9 | 1.508390 |
| C6 | C8 | 1.523865 |
| C6 | C7 | 1.487591 |
| C6 | C10 | 1.509951 |
| C7 | H25 | 1.087950 |
| C7 | C8 | 1.519231 |
| C7 | C11 | 1.485366 |
| C8 | H26 | 1.084166 |
| C8 | C12 | 1.471186 |
| C9 | H29 | 1.091541 |
| C9 | H28 | 1.091452 |
| C9 | H27 | 1.087184 |
| C10 | H32 | 1.091732 |
| C10 | H30 | 1.091950 |
| C10 | H31 | 1.090024 |
| C11 | C13 | 1.335419 |
| C11 | H33 | 1.086755 |
| C13 | C15 | 1.497822 |
| C13 | C16 | 1.498658 |
| C14 | H34 | 1.089605 |
| C14 | H35 | 1.089863 |
| C15 | H36 | 1.093255 |
| C15 | H37 | 1.093298 |
| C15 | H38 | 1.090002 |
| C16 | H41 | 1.089072 |
| C16 | H40 | 1.092609 |
| C16 | H39 | 1.094141 |
| C17 | C23 | 1.483715 |
| C17 | C19 | 1.483199 |
| C17 | C18 | 1.333748 |
| C18 | C20 | 1.483360 |
| C18 | C24 | 1.484588 |
| C19 | H42 | 1.094726 |
| C19 | H43 | 1.092541 |
| C19 | C21 | 1.530141 |
| C20 | H45 | 1.092570 |
| C20 | H44 | 1.094754 |
| C20 | C22 | 1.530119 |
| C21 | H47 | 1.093562 |
| C21 | H46 | 1.090776 |
| C21 | C22 | 1.528508 |
| C22 | H49 | 1.093483 |
| C22 | H48 | 1.090778 |
Solvation input
| CPCM Dielectric | -0.02922088Eh |
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 | -1094.88030312 | Eh |
| Nuclear Repulsion | 2057.42862799 | Eh |
| Electronic Energy | -3152.30893111 | Eh |
| One Electron Energy | -5576.93216248 | Eh |
| Two Electron Energy | 2424.62323137 | Eh |
| Potential Energy | -2184.91749745 | Eh |
| Kinetic Energy | 1090.03719432 | Eh |
| Virial Ratio | 2.00444307 | |
| Dispersion correction | -0.022434690 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.94651 | 17.34630 | 1.39979 |
| y | -14.18952 | 12.53123 | -1.65830 |
| z | 1.57804 | -0.92257 | 0.65547 |
| μ [Debye] | 5.76210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88030312 | Eh |
| Final Single Point Energy | -1094.90273781 | |
| CPCM Dielectric | -0.02922088 | Eh |
| Nuclear Repulsion | 2057.42862799 | Eh |
| Dispersion correction | -0.022434690 | Eh |
Report data
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