GENERAL INFO
| Title: | Tetramethrin_RR_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403941 |
| 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 | 1.341078 |
| O1 | C14 | 1.421047 |
| O2 | C12 | 1.205623 |
| O3 | C23 | 1.203804 |
| O4 | C24 | 1.204832 |
| N5 | C24 | 1.387544 |
| N5 | C23 | 1.389546 |
| N5 | C14 | 1.426584 |
| C6 | C10 | 1.508714 |
| C6 | C9 | 1.508590 |
| C6 | C7 | 1.499751 |
| C6 | C8 | 1.522428 |
| C7 | C11 | 1.480518 |
| C7 | C8 | 1.510956 |
| C7 | H25 | 1.085283 |
| C8 | C12 | 1.472919 |
| C8 | H26 | 1.084928 |
| C9 | H27 | 1.092159 |
| C9 | H29 | 1.087776 |
| C9 | H28 | 1.092160 |
| C10 | H32 | 1.091820 |
| C10 | H31 | 1.089632 |
| C10 | H30 | 1.092298 |
| C11 | C13 | 1.336339 |
| C11 | H33 | 1.086458 |
| C13 | C15 | 1.498911 |
| C13 | C16 | 1.498014 |
| C14 | H35 | 1.088276 |
| C14 | H34 | 1.088200 |
| C15 | H36 | 1.090147 |
| C15 | H38 | 1.093549 |
| C15 | H37 | 1.093384 |
| C16 | H39 | 1.093241 |
| C16 | H40 | 1.088577 |
| C16 | H41 | 1.093601 |
| C17 | C23 | 1.485489 |
| C17 | C19 | 1.483489 |
| C17 | C18 | 1.333904 |
| C18 | C24 | 1.483458 |
| C18 | C20 | 1.482763 |
| C19 | H42 | 1.094947 |
| C19 | H43 | 1.092771 |
| C19 | C21 | 1.529974 |
| C20 | H45 | 1.092889 |
| C20 | H44 | 1.094905 |
| C20 | C22 | 1.529970 |
| C21 | H47 | 1.093823 |
| C21 | H46 | 1.090969 |
| C21 | C22 | 1.527639 |
| C22 | H49 | 1.093843 |
| C22 | H48 | 1.090940 |
Solvation input
| CPCM Dielectric | -0.03081415Eh |
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 | -1094.87938157 | Eh |
| Nuclear Repulsion | 2064.45057812 | Eh |
| Electronic Energy | -3159.32995969 | Eh |
| One Electron Energy | -5591.27571337 | Eh |
| Two Electron Energy | 2431.94575368 | Eh |
| Potential Energy | -2184.92174045 | Eh |
| Kinetic Energy | 1090.04235888 | Eh |
| Virial Ratio | 2.00443746 | |
| Dispersion correction | -0.022756095 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.71400 | 20.91423 | 1.20022 |
| y | -18.23263 | 17.03799 | -1.19464 |
| z | -5.40065 | 4.27766 | -1.12299 |
| μ [Debye] | 5.16480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87938157 | Eh |
| Final Single Point Energy | -1094.90213766 | |
| CPCM Dielectric | -0.03081415 | Eh |
| Nuclear Repulsion | 2064.45057812 | Eh |
| Dispersion correction | -0.022756095 | Eh |
Report data
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