GENERAL INFO
| Title: | Tetramethrin_RR_CONF147_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408137 |
| 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 | 1.423941 |
| O1 | C12 | 1.339325 |
| O2 | C12 | 1.206469 |
| O3 | C23 | 1.203779 |
| O4 | C24 | 1.203685 |
| N5 | C14 | 1.423028 |
| N5 | C23 | 1.389866 |
| N5 | C24 | 1.390136 |
| C6 | C10 | 1.509162 |
| C6 | C9 | 1.509035 |
| C6 | C8 | 1.520634 |
| C6 | C7 | 1.498973 |
| C7 | H25 | 1.084931 |
| C7 | C8 | 1.515301 |
| C7 | C11 | 1.476580 |
| C8 | H26 | 1.084594 |
| C8 | C12 | 1.474000 |
| C9 | H28 | 1.092110 |
| C9 | H27 | 1.088170 |
| C9 | H29 | 1.092312 |
| C10 | H31 | 1.091775 |
| C10 | H32 | 1.092100 |
| C10 | H30 | 1.089381 |
| C11 | C13 | 1.336422 |
| C11 | H33 | 1.086040 |
| C13 | C15 | 1.498258 |
| C13 | C16 | 1.504656 |
| C14 | H35 | 1.088097 |
| C14 | H34 | 1.088632 |
| C15 | H37 | 1.093775 |
| C15 | H36 | 1.093401 |
| C15 | H38 | 1.090155 |
| C16 | H39 | 1.089357 |
| C16 | H41 | 1.090305 |
| C16 | H40 | 1.092698 |
| C17 | C19 | 1.483495 |
| C17 | C23 | 1.482671 |
| C17 | C18 | 1.334003 |
| C18 | C24 | 1.485169 |
| C18 | C20 | 1.483216 |
| C19 | C21 | 1.529413 |
| C19 | H43 | 1.092583 |
| C19 | H42 | 1.094799 |
| C20 | C22 | 1.530359 |
| C20 | H45 | 1.092740 |
| C20 | H44 | 1.094970 |
| C21 | H47 | 1.094012 |
| C21 | H46 | 1.091009 |
| C21 | C22 | 1.528388 |
| C22 | H48 | 1.091089 |
| C22 | H49 | 1.094049 |
Solvation input
| CPCM Dielectric | -0.03114479Eh |
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 | -1094.87938326 | Eh |
| Nuclear Repulsion | 2049.32261939 | Eh |
| Electronic Energy | -3144.20200265 | Eh |
| One Electron Energy | -5560.93596167 | Eh |
| Two Electron Energy | 2416.73395902 | Eh |
| Potential Energy | -2184.91801038 | Eh |
| Kinetic Energy | 1090.03862712 | Eh |
| Virial Ratio | 2.00444090 | |
| Dispersion correction | -0.021855074 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.60959 | 21.67053 | 1.06095 |
| y | -15.97590 | 14.51028 | -1.46563 |
| z | -2.16949 | 2.84099 | 0.67150 |
| μ [Debye] | 4.90546 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87938326 | Eh |
| Final Single Point Energy | -1094.90123833 | |
| CPCM Dielectric | -0.03114479 | Eh |
| Nuclear Repulsion | 2049.32261939 | Eh |
| Dispersion correction | -0.021855074 | Eh |
Report data
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