GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430165 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.211101 |
| O2 | C21 | 1.427721 |
| O2 | C19 | 1.321179 |
| O3 | C19 | 1.205554 |
| N4 | C12 | 1.271660 |
| N4 | C6 | 1.454284 |
| N5 | C12 | 1.385252 |
| N5 | H32 | 1.010825 |
| N5 | C8 | 1.363625 |
| C6 | C9 | 1.528843 |
| C6 | C8 | 1.526615 |
| C6 | C7 | 1.545654 |
| C7 | H22 | 1.095359 |
| C7 | C10 | 1.525908 |
| C7 | C11 | 1.523489 |
| C9 | H25 | 1.088762 |
| C9 | H24 | 1.090776 |
| C9 | H23 | 1.091006 |
| C10 | H28 | 1.091921 |
| C10 | H26 | 1.091625 |
| C10 | H27 | 1.091159 |
| C11 | H31 | 1.091305 |
| C11 | H29 | 1.091608 |
| C11 | H30 | 1.090264 |
| C12 | C13 | 1.467874 |
| C13 | C15 | 1.390759 |
| C13 | C14 | 1.396884 |
| C14 | C17 | 1.388324 |
| C14 | C19 | 1.488831 |
| C15 | H33 | 1.083970 |
| C15 | C16 | 1.391461 |
| C16 | C18 | 1.391611 |
| C16 | C20 | 1.497541 |
| C17 | H34 | 1.082630 |
| C17 | C18 | 1.385390 |
| C18 | H35 | 1.083249 |
| C20 | H36 | 1.089553 |
| C20 | H37 | 1.092250 |
| C20 | H38 | 1.089713 |
| C21 | H40 | 1.090306 |
| C21 | H41 | 1.086422 |
| C21 | H39 | 1.090554 |
Solvation input
| CPCM Dielectric | -0.03669963Eh |
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 | -957.08331955 | Eh |
| Nuclear Repulsion | 1752.55165023 | Eh |
| Electronic Energy | -2709.63496977 | Eh |
| One Electron Energy | -4783.44196993 | Eh |
| Two Electron Energy | 2073.80700016 | Eh |
| Potential Energy | -1909.98094867 | Eh |
| Kinetic Energy | 952.89762913 | Eh |
| Virial Ratio | 2.00439259 | |
| Dispersion correction | -0.021245834 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.56305 | 10.95849 | 1.39544 |
| y | 0.99906 | 0.16456 | 1.16362 |
| z | -5.59689 | 6.47770 | 0.88081 |
| μ [Debye] | 5.13236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08331955 | Eh |
| Final Single Point Energy | -957.10456538 | |
| CPCM Dielectric | -0.03669963 | Eh |
| Nuclear Repulsion | 1752.55165023 | Eh |
| Dispersion correction | -0.021245834 | Eh |
Report data
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