GENERAL INFO
| Title: | Tetramethrin_RS_CONF252_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414674 |
| 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 | 1.338970 |
| O1 | C14 | 1.426017 |
| O2 | C12 | 1.208208 |
| O3 | C23 | 1.203565 |
| O4 | C24 | 1.203537 |
| N5 | C14 | 1.420263 |
| N5 | C23 | 1.391032 |
| N5 | C24 | 1.390628 |
| C6 | C10 | 1.508647 |
| C6 | C9 | 1.510756 |
| C6 | C8 | 1.521476 |
| C6 | C7 | 1.488243 |
| C7 | C11 | 1.484198 |
| C7 | H25 | 1.087248 |
| C7 | C8 | 1.529394 |
| C8 | H26 | 1.083769 |
| C8 | C12 | 1.470107 |
| C9 | H29 | 1.091970 |
| C9 | H28 | 1.092108 |
| C9 | H27 | 1.090877 |
| C10 | H32 | 1.086611 |
| C10 | H30 | 1.091753 |
| C10 | H31 | 1.092001 |
| C11 | C13 | 1.335325 |
| C11 | H33 | 1.086065 |
| C13 | C15 | 1.497701 |
| C13 | C16 | 1.497401 |
| C14 | H34 | 1.090164 |
| C14 | H35 | 1.089802 |
| C15 | H36 | 1.093472 |
| C15 | H38 | 1.093256 |
| C15 | H37 | 1.090127 |
| C16 | H41 | 1.089055 |
| C16 | H40 | 1.092563 |
| C16 | H39 | 1.094234 |
| C17 | C23 | 1.483442 |
| C17 | C19 | 1.483302 |
| C17 | C18 | 1.333733 |
| C18 | C24 | 1.484324 |
| C18 | C20 | 1.483187 |
| C19 | H42 | 1.092647 |
| C19 | H43 | 1.094858 |
| C19 | C21 | 1.529804 |
| C20 | H45 | 1.094981 |
| C20 | C22 | 1.529958 |
| C20 | H44 | 1.092729 |
| C21 | H47 | 1.090912 |
| C21 | H46 | 1.093906 |
| C21 | C22 | 1.527914 |
| C22 | H49 | 1.090947 |
| C22 | H48 | 1.093884 |
Solvation input
| CPCM Dielectric | -0.03120755Eh |
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 | -1094.87769632 | Eh |
| Nuclear Repulsion | 2069.91987435 | Eh |
| Electronic Energy | -3164.79757067 | Eh |
| One Electron Energy | -5602.29555899 | Eh |
| Two Electron Energy | 2437.49798832 | Eh |
| Potential Energy | -2184.90977817 | Eh |
| Kinetic Energy | 1090.03208185 | Eh |
| Virial Ratio | 2.00444539 | |
| Dispersion correction | -0.022742388 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.77817 | -15.42257 | -1.64439 |
| y | 9.82750 | -9.19592 | 0.63158 |
| z | -3.45497 | 2.16702 | -1.28795 |
| μ [Debye] | 5.54655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87769632 | Eh |
| Final Single Point Energy | -1094.90043871 | |
| CPCM Dielectric | -0.03120755 | Eh |
| Nuclear Repulsion | 2069.91987435 | Eh |
| Dispersion correction | -0.022742388 | Eh |
Report data
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