GENERAL INFO
| Title: | Tetramethrin_RS_CONF301_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406594 |
| 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 | 1.327840 |
| O1 | C14 | 1.426686 |
| O2 | C12 | 1.210216 |
| O3 | C23 | 1.203259 |
| O4 | C24 | 1.204322 |
| N5 | C14 | 1.419625 |
| N5 | C23 | 1.391392 |
| N5 | C24 | 1.390094 |
| C6 | C7 | 1.499179 |
| C6 | C10 | 1.510185 |
| C6 | C8 | 1.512995 |
| C6 | C9 | 1.511972 |
| C7 | C11 | 1.474053 |
| C7 | H25 | 1.084205 |
| C7 | C8 | 1.536638 |
| C8 | H26 | 1.084075 |
| C8 | C12 | 1.474730 |
| C9 | H29 | 1.092199 |
| C9 | H28 | 1.091791 |
| C9 | H27 | 1.090926 |
| C10 | H32 | 1.092072 |
| C10 | H31 | 1.091447 |
| C10 | H30 | 1.085933 |
| C11 | H33 | 1.083457 |
| C11 | C13 | 1.338284 |
| C13 | C16 | 1.499684 |
| C13 | C15 | 1.499646 |
| C14 | H35 | 1.089943 |
| C14 | H34 | 1.089506 |
| C15 | H36 | 1.093707 |
| C15 | H38 | 1.093502 |
| C15 | H37 | 1.090280 |
| C16 | H41 | 1.093926 |
| C16 | H39 | 1.093034 |
| C16 | H40 | 1.088583 |
| C17 | C19 | 1.482207 |
| C17 | C23 | 1.483120 |
| C17 | C18 | 1.333865 |
| C18 | C20 | 1.482686 |
| C18 | C24 | 1.483174 |
| C19 | C21 | 1.529717 |
| C19 | H42 | 1.092600 |
| C19 | H43 | 1.094829 |
| C20 | H44 | 1.092608 |
| C20 | C22 | 1.529635 |
| C20 | H45 | 1.094893 |
| C21 | C22 | 1.527306 |
| C21 | H46 | 1.093747 |
| C21 | H47 | 1.090835 |
| C22 | H48 | 1.093742 |
| C22 | H49 | 1.090890 |
Solvation input
| CPCM Dielectric | -0.03122849Eh |
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 | -1094.87545337 | Eh |
| Nuclear Repulsion | 2142.12825892 | Eh |
| Electronic Energy | -3237.00371228 | Eh |
| One Electron Energy | -5746.03549238 | Eh |
| Two Electron Energy | 2509.03178009 | Eh |
| Potential Energy | -2184.91879923 | Eh |
| Kinetic Energy | 1090.04334586 | Eh |
| Virial Ratio | 2.00443295 | |
| Dispersion correction | -0.024439858 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.00084 | -7.57753 | -1.57669 |
| y | 17.78175 | -16.63783 | 1.14392 |
| z | 15.28219 | -13.44134 | 1.84085 |
| μ [Debye] | 6.81240 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87545337 | Eh |
| Final Single Point Energy | -1094.89989323 | |
| CPCM Dielectric | -0.03122849 | Eh |
| Nuclear Repulsion | 2142.12825892 | Eh |
| Dispersion correction | -0.024439858 | Eh |
Report data
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