GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430181 |
| 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 | 1.211416 |
| O2 | C21 | 1.429501 |
| O2 | C19 | 1.320426 |
| O3 | C19 | 1.205164 |
| N4 | C12 | 1.270850 |
| N4 | C6 | 1.457775 |
| N5 | C12 | 1.383910 |
| N5 | H32 | 1.010975 |
| N5 | C8 | 1.364818 |
| C6 | C7 | 1.548115 |
| C6 | C9 | 1.527835 |
| C6 | C8 | 1.527649 |
| C7 | C11 | 1.525770 |
| C7 | C10 | 1.524192 |
| C7 | H22 | 1.095141 |
| C9 | H24 | 1.090597 |
| C9 | H23 | 1.088984 |
| C9 | H25 | 1.090459 |
| C10 | H27 | 1.091447 |
| C10 | H28 | 1.089826 |
| C10 | H26 | 1.090394 |
| C11 | H31 | 1.090544 |
| C11 | H29 | 1.092579 |
| C11 | H30 | 1.091097 |
| C12 | C13 | 1.468165 |
| C13 | C15 | 1.390439 |
| C13 | C14 | 1.395098 |
| C14 | C17 | 1.389339 |
| C14 | C19 | 1.490633 |
| C15 | H33 | 1.083975 |
| C15 | C16 | 1.390705 |
| C16 | C20 | 1.497527 |
| C16 | C18 | 1.392807 |
| C17 | H34 | 1.082549 |
| C17 | C18 | 1.384839 |
| C18 | H35 | 1.083404 |
| C20 | H38 | 1.089077 |
| C20 | H36 | 1.091811 |
| C20 | H37 | 1.090480 |
| C21 | H40 | 1.090319 |
| C21 | H39 | 1.086371 |
| C21 | H41 | 1.090032 |
Solvation input
| CPCM Dielectric | -0.03537571Eh |
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 | -957.08184623 | Eh |
| Nuclear Repulsion | 1736.06465621 | Eh |
| Electronic Energy | -2693.14650243 | Eh |
| One Electron Energy | -4750.98756951 | Eh |
| Two Electron Energy | 2057.84106707 | Eh |
| Potential Energy | -1909.97882004 | Eh |
| Kinetic Energy | 952.89697381 | Eh |
| Virial Ratio | 2.00439174 | |
| Dispersion correction | -0.020615603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.67594 | 11.85658 | 2.18064 |
| y | 1.54777 | -0.61460 | 0.93317 |
| z | -8.70411 | 7.69926 | -1.00485 |
| μ [Debye] | 6.54765 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08184623 | Eh |
| Final Single Point Energy | -957.10246183 | |
| CPCM Dielectric | -0.03537571 | Eh |
| Nuclear Repulsion | 1736.06465621 | Eh |
| Dispersion correction | -0.020615603 | Eh |
Report data
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