GENERAL INFO
| Title: | Tetramethrin_RR_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406847 |
| 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 | 1.339943 |
| O1 | C14 | 1.420789 |
| O2 | C12 | 1.206145 |
| O3 | C23 | 1.204829 |
| O4 | C24 | 1.202546 |
| N5 | C23 | 1.389106 |
| N5 | C14 | 1.428921 |
| N5 | C24 | 1.392947 |
| C6 | C7 | 1.495053 |
| C6 | C8 | 1.522323 |
| C6 | C9 | 1.509981 |
| C6 | C10 | 1.508449 |
| C7 | C8 | 1.506472 |
| C7 | C11 | 1.486862 |
| C7 | H25 | 1.087656 |
| C8 | H26 | 1.085211 |
| C8 | C12 | 1.473355 |
| C9 | H29 | 1.092101 |
| C9 | H28 | 1.089604 |
| C9 | H27 | 1.092425 |
| C10 | H31 | 1.090173 |
| C10 | H32 | 1.091635 |
| C10 | H30 | 1.092194 |
| C11 | H33 | 1.086831 |
| C11 | C13 | 1.335387 |
| C13 | C15 | 1.498290 |
| C13 | C16 | 1.498220 |
| C14 | H34 | 1.090277 |
| C14 | H35 | 1.087401 |
| C15 | H36 | 1.093200 |
| C15 | H38 | 1.090122 |
| C15 | H37 | 1.093487 |
| C16 | H39 | 1.093032 |
| C16 | H40 | 1.088740 |
| C16 | H41 | 1.093812 |
| C17 | C23 | 1.483921 |
| C17 | C19 | 1.483501 |
| C17 | C18 | 1.333375 |
| C18 | C20 | 1.482921 |
| C18 | C24 | 1.483987 |
| C19 | H43 | 1.092780 |
| C19 | H42 | 1.095328 |
| C19 | C21 | 1.529788 |
| C20 | H44 | 1.095154 |
| C20 | H45 | 1.092802 |
| C20 | C22 | 1.529681 |
| C21 | H46 | 1.090479 |
| C21 | C22 | 1.528756 |
| C21 | H47 | 1.093579 |
| C22 | H49 | 1.093826 |
| C22 | H48 | 1.090801 |
Solvation input
| CPCM Dielectric | -0.03131305Eh |
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 | -1094.87700778 | Eh |
| Nuclear Repulsion | 2155.43888788 | Eh |
| Electronic Energy | -3250.31589566 | Eh |
| One Electron Energy | -5773.41427780 | Eh |
| Two Electron Energy | 2523.09838215 | Eh |
| Potential Energy | -2184.91938846 | Eh |
| Kinetic Energy | 1090.04238068 | Eh |
| Virial Ratio | 2.00443527 | |
| Dispersion correction | -0.025681763 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.34751 | 17.73575 | 0.38824 |
| y | -7.57070 | 7.86548 | 0.29477 |
| z | -14.55509 | 13.38214 | -1.17296 |
| μ [Debye] | 3.22864 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87700778 | Eh |
| Final Single Point Energy | -1094.90268954 | |
| CPCM Dielectric | -0.03131305 | Eh |
| Nuclear Repulsion | 2155.43888788 | Eh |
| Dispersion correction | -0.025681763 | Eh |
Report data
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