GENERAL INFO
| Title: | Tetramethrin_RR_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444046 |
| 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 | 1.338240 |
| O1 | C14 | 1.421693 |
| O2 | C12 | 1.205782 |
| O3 | C23 | 1.204724 |
| O4 | C24 | 1.202670 |
| N5 | C24 | 1.393152 |
| N5 | C23 | 1.389027 |
| N5 | C14 | 1.428354 |
| C6 | C7 | 1.505922 |
| C6 | C8 | 1.518488 |
| C6 | C10 | 1.507929 |
| C6 | C9 | 1.509068 |
| C7 | C8 | 1.504696 |
| C7 | C11 | 1.477929 |
| C7 | H25 | 1.084903 |
| C8 | C12 | 1.476157 |
| C8 | H26 | 1.085744 |
| C9 | H28 | 1.092180 |
| C9 | H27 | 1.089622 |
| C9 | H29 | 1.092757 |
| C10 | H30 | 1.091898 |
| C10 | H32 | 1.089438 |
| C10 | H31 | 1.092246 |
| C11 | C13 | 1.336911 |
| C11 | H33 | 1.086551 |
| C13 | C16 | 1.498888 |
| C13 | C15 | 1.499395 |
| C14 | H35 | 1.087400 |
| C14 | H34 | 1.089986 |
| C15 | H38 | 1.090251 |
| C15 | H37 | 1.093543 |
| C15 | H36 | 1.093610 |
| C16 | H41 | 1.089334 |
| C16 | H40 | 1.094480 |
| C16 | H39 | 1.094145 |
| C17 | C19 | 1.482600 |
| C17 | C23 | 1.483017 |
| C17 | C18 | 1.333279 |
| C18 | C24 | 1.484629 |
| C18 | C20 | 1.482893 |
| C19 | H43 | 1.094951 |
| C19 | H42 | 1.093286 |
| C19 | C21 | 1.529954 |
| C20 | H45 | 1.094803 |
| C20 | H44 | 1.092739 |
| C20 | C22 | 1.529985 |
| C21 | H47 | 1.091005 |
| C21 | H46 | 1.093910 |
| C21 | C22 | 1.528520 |
| C22 | H48 | 1.093876 |
| C22 | H49 | 1.090995 |
Solvation input
| CPCM Dielectric | -0.03271320Eh |
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 | -1094.87861513 | Eh |
| Nuclear Repulsion | 2140.90760193 | Eh |
| Electronic Energy | -3235.78621707 | Eh |
| One Electron Energy | -5744.27909054 | Eh |
| Two Electron Energy | 2508.49287347 | Eh |
| Potential Energy | -2184.91529612 | Eh |
| Kinetic Energy | 1090.03668098 | Eh |
| Virial Ratio | 2.00444199 | |
| Dispersion correction | -0.024965165 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.24857 | 18.63430 | 0.38574 |
| y | -14.60561 | 14.46646 | -0.13915 |
| z | -18.05982 | 16.57220 | -1.48761 |
| μ [Debye] | 3.92224 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87861513 | Eh |
| Final Single Point Energy | -1094.9035803 | |
| CPCM Dielectric | -0.0327132 | Eh |
| Nuclear Repulsion | 2140.90760193 | Eh |
| Dispersion correction | -0.024965165 | Eh |
Report data
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