GENERAL INFO
| Title: | Tetramethrin_RR_CONF216_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464253 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.421591 |
| O1 | C12 | 1.339501 |
| O2 | C12 | 1.206887 |
| O3 | C23 | 1.203652 |
| O4 | C24 | 1.204131 |
| N5 | C24 | 1.390645 |
| N5 | C14 | 1.425117 |
| N5 | C23 | 1.390586 |
| C6 | C7 | 1.491317 |
| C6 | C9 | 1.510393 |
| C6 | C8 | 1.523598 |
| C6 | C10 | 1.509842 |
| C7 | C8 | 1.517597 |
| C7 | H25 | 1.086044 |
| C7 | C11 | 1.485623 |
| C8 | H26 | 1.084448 |
| C8 | C12 | 1.473136 |
| C9 | H28 | 1.092133 |
| C9 | H27 | 1.088213 |
| C9 | H29 | 1.091858 |
| C10 | H30 | 1.091783 |
| C10 | H32 | 1.089986 |
| C10 | H31 | 1.092252 |
| C11 | H33 | 1.086331 |
| C11 | C13 | 1.335672 |
| C13 | C15 | 1.498101 |
| C13 | C16 | 1.497713 |
| C14 | H35 | 1.087691 |
| C14 | H34 | 1.087573 |
| C15 | H37 | 1.093394 |
| C15 | H36 | 1.090123 |
| C15 | H38 | 1.093319 |
| C16 | H41 | 1.088979 |
| C16 | H40 | 1.093617 |
| C16 | H39 | 1.093309 |
| C17 | C23 | 1.483697 |
| C17 | C19 | 1.482982 |
| C17 | C18 | 1.334015 |
| C18 | C24 | 1.484050 |
| C18 | C20 | 1.483497 |
| C19 | H43 | 1.092752 |
| C19 | C21 | 1.530052 |
| C19 | H42 | 1.094908 |
| C20 | H45 | 1.092574 |
| C20 | H44 | 1.094962 |
| C20 | C22 | 1.529761 |
| C21 | C22 | 1.528096 |
| C21 | H46 | 1.090946 |
| C21 | H47 | 1.093860 |
| C22 | H48 | 1.090924 |
| C22 | H49 | 1.093891 |
Solvation input
| CPCM Dielectric | -0.03290272Eh |
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 | -1094.87667658 | Eh |
| Nuclear Repulsion | 2132.82258863 | Eh |
| Electronic Energy | -3227.69926521 | Eh |
| One Electron Energy | -5727.48385511 | Eh |
| Two Electron Energy | 2499.78458990 | Eh |
| Potential Energy | -2184.91228379 | Eh |
| Kinetic Energy | 1090.03560722 | Eh |
| Virial Ratio | 2.00444120 | |
| Dispersion correction | -0.025144012 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.56878 | 14.81817 | 1.24939 |
| y | -13.34134 | 11.82946 | -1.51188 |
| z | -11.87541 | 10.61807 | -1.25735 |
| μ [Debye] | 5.92172 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87667658 | Eh |
| Final Single Point Energy | -1094.90182059 | |
| CPCM Dielectric | -0.03290272 | Eh |
| Nuclear Repulsion | 2132.82258863 | Eh |
| Dispersion correction | -0.025144012 | Eh |
Report data
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