GENERAL INFO
| Title: | Tetramethrin_RR_CONF170_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414941 |
| 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 | 1.422899 |
| O1 | C12 | 1.339724 |
| O2 | C12 | 1.206742 |
| O3 | C23 | 1.203920 |
| O4 | C24 | 1.203701 |
| N5 | C24 | 1.389560 |
| N5 | C14 | 1.423153 |
| N5 | C23 | 1.389222 |
| C6 | C9 | 1.508151 |
| C6 | C10 | 1.508542 |
| C6 | C8 | 1.523457 |
| C6 | C7 | 1.496689 |
| C7 | H25 | 1.086853 |
| C7 | C8 | 1.509711 |
| C7 | C11 | 1.485690 |
| C8 | H26 | 1.084875 |
| C8 | C12 | 1.473385 |
| C9 | H28 | 1.092272 |
| C9 | H29 | 1.092245 |
| C9 | H27 | 1.087931 |
| C10 | H31 | 1.092590 |
| C10 | H30 | 1.091936 |
| C10 | H32 | 1.089980 |
| C11 | H33 | 1.086360 |
| C11 | C13 | 1.335496 |
| C13 | C15 | 1.498036 |
| C13 | C16 | 1.497813 |
| C14 | H35 | 1.088360 |
| C14 | H34 | 1.089016 |
| C15 | H38 | 1.090143 |
| C15 | H37 | 1.093465 |
| C15 | H36 | 1.093337 |
| C16 | H41 | 1.093648 |
| C16 | H39 | 1.093053 |
| C16 | H40 | 1.088979 |
| C17 | C18 | 1.333688 |
| C17 | C19 | 1.482709 |
| C17 | C23 | 1.483047 |
| C18 | C24 | 1.485659 |
| C18 | C20 | 1.483382 |
| C19 | H43 | 1.094896 |
| C19 | H42 | 1.092885 |
| C19 | C21 | 1.530409 |
| C20 | C22 | 1.530132 |
| C20 | H45 | 1.094821 |
| C20 | H44 | 1.092710 |
| C21 | H47 | 1.091050 |
| C21 | C22 | 1.528405 |
| C21 | H46 | 1.093737 |
| C22 | H48 | 1.093913 |
| C22 | H49 | 1.091003 |
Solvation input
| CPCM Dielectric | -0.03060672Eh |
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 | -1094.87900852 | Eh |
| Nuclear Repulsion | 2041.76840059 | Eh |
| Electronic Energy | -3136.64740911 | Eh |
| One Electron Energy | -5545.78422703 | Eh |
| Two Electron Energy | 2409.13681792 | Eh |
| Potential Energy | -2184.91518798 | Eh |
| Kinetic Energy | 1090.03617946 | Eh |
| Virial Ratio | 2.00444281 | |
| Dispersion correction | -0.022438281 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.72477 | 23.67966 | 0.95489 |
| y | -15.16369 | 13.67267 | -1.49101 |
| z | -2.50215 | 3.03201 | 0.52986 |
| μ [Debye] | 4.69764 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87900852 | Eh |
| Final Single Point Energy | -1094.9014468 | |
| CPCM Dielectric | -0.03060672 | Eh |
| Nuclear Repulsion | 2041.76840059 | Eh |
| Dispersion correction | -0.022438281 | Eh |
Report data
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