GENERAL INFO
| Title: | Tetramethrin_RS_CONF260_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403710 |
| 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 | 1.336799 |
| O1 | C14 | 1.426682 |
| O2 | C12 | 1.208610 |
| O3 | C23 | 1.203541 |
| O4 | C24 | 1.203392 |
| N5 | C23 | 1.390669 |
| N5 | C14 | 1.419853 |
| N5 | C24 | 1.391289 |
| C6 | C10 | 1.508754 |
| C6 | C9 | 1.510586 |
| C6 | C8 | 1.516946 |
| C6 | C7 | 1.496492 |
| C7 | C11 | 1.474625 |
| C7 | H25 | 1.084098 |
| C7 | C8 | 1.532237 |
| C8 | H26 | 1.083667 |
| C8 | C12 | 1.472658 |
| C9 | H27 | 1.092097 |
| C9 | H29 | 1.092090 |
| C9 | H28 | 1.090952 |
| C10 | H31 | 1.085895 |
| C10 | H32 | 1.091772 |
| C10 | H30 | 1.091910 |
| C11 | C13 | 1.338576 |
| C11 | H33 | 1.083206 |
| C13 | C15 | 1.500117 |
| C13 | C16 | 1.498910 |
| C14 | H34 | 1.089661 |
| C14 | H35 | 1.090047 |
| C15 | H36 | 1.093503 |
| C15 | H37 | 1.093579 |
| C15 | H38 | 1.090031 |
| C16 | H39 | 1.093060 |
| C16 | H40 | 1.088021 |
| C16 | H41 | 1.093415 |
| C17 | C23 | 1.483980 |
| C17 | C19 | 1.483156 |
| C17 | C18 | 1.334076 |
| C18 | C20 | 1.483466 |
| C18 | C24 | 1.483645 |
| C19 | C21 | 1.529964 |
| C19 | H42 | 1.094926 |
| C19 | H43 | 1.092682 |
| C20 | H45 | 1.092651 |
| C20 | H44 | 1.094870 |
| C20 | C22 | 1.530024 |
| C21 | C22 | 1.528220 |
| C21 | H46 | 1.090936 |
| C21 | H47 | 1.093820 |
| C22 | H49 | 1.093767 |
| C22 | H48 | 1.090901 |
Solvation input
| CPCM Dielectric | -0.03018076Eh |
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 | -1094.87855451 | Eh |
| Nuclear Repulsion | 2039.11065123 | Eh |
| Electronic Energy | -3133.98920574 | Eh |
| One Electron Energy | -5540.48911469 | Eh |
| Two Electron Energy | 2406.49990895 | Eh |
| Potential Energy | -2184.90626365 | Eh |
| Kinetic Energy | 1090.02770915 | Eh |
| Virial Ratio | 2.00445020 | |
| Dispersion correction | -0.021648937 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.36875 | -18.88958 | -1.52083 |
| y | 15.54701 | -14.53791 | 1.00910 |
| z | -2.38410 | 1.17884 | -1.20526 |
| μ [Debye] | 5.55943 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87855451 | Eh |
| Final Single Point Energy | -1094.90020344 | |
| CPCM Dielectric | -0.03018076 | Eh |
| Nuclear Repulsion | 2039.11065123 | Eh |
| Dispersion correction | -0.021648937 | Eh |
Report data
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