GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430177 |
| 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 | 1.212147 |
| O2 | C19 | 1.320875 |
| O2 | C21 | 1.427919 |
| O3 | C19 | 1.208252 |
| N4 | C12 | 1.268806 |
| N4 | C6 | 1.457990 |
| N5 | C12 | 1.384346 |
| N5 | H32 | 1.010294 |
| N5 | C8 | 1.361012 |
| C6 | C8 | 1.526940 |
| C6 | C9 | 1.529031 |
| C6 | C7 | 1.543074 |
| C7 | H22 | 1.095509 |
| C7 | C11 | 1.523955 |
| C7 | C10 | 1.526123 |
| C9 | H24 | 1.088644 |
| C9 | H23 | 1.090518 |
| C9 | H25 | 1.090907 |
| C10 | H26 | 1.091833 |
| C10 | H28 | 1.091190 |
| C10 | H27 | 1.091633 |
| C11 | H31 | 1.090055 |
| C11 | H30 | 1.091285 |
| C11 | H29 | 1.091110 |
| C12 | C13 | 1.480278 |
| C13 | C15 | 1.387610 |
| C13 | C14 | 1.398011 |
| C14 | C19 | 1.482716 |
| C14 | C17 | 1.393278 |
| C15 | H33 | 1.083806 |
| C15 | C16 | 1.392027 |
| C16 | C18 | 1.392017 |
| C16 | C20 | 1.496402 |
| C17 | H34 | 1.081181 |
| C17 | C18 | 1.383052 |
| C18 | H35 | 1.083176 |
| C20 | H38 | 1.089802 |
| C20 | H37 | 1.089340 |
| C20 | H36 | 1.092315 |
| C21 | H40 | 1.086411 |
| C21 | H41 | 1.090130 |
| C21 | H39 | 1.090162 |
Solvation input
| CPCM Dielectric | -0.03382895Eh |
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 | -957.08228846 | Eh |
| Nuclear Repulsion | 1730.27877990 | Eh |
| Electronic Energy | -2687.36106836 | Eh |
| One Electron Energy | -4739.51357043 | Eh |
| Two Electron Energy | 2052.15250207 | Eh |
| Potential Energy | -1909.97971294 | Eh |
| Kinetic Energy | 952.89742448 | Eh |
| Virial Ratio | 2.00439173 | |
| Dispersion correction | -0.020339806 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.46788 | 11.27391 | 2.80603 |
| y | 9.49431 | -8.50829 | 0.98602 |
| z | -6.65125 | 6.51550 | -0.13575 |
| μ [Debye] | 7.56776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08228846 | Eh |
| Final Single Point Energy | -957.10262827 | |
| CPCM Dielectric | -0.03382895 | Eh |
| Nuclear Repulsion | 1730.2787799 | Eh |
| Dispersion correction | -0.020339806 | Eh |
Report data
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