GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430171 |
| 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 | 1.210843 |
| O2 | C21 | 1.428237 |
| O2 | C19 | 1.319493 |
| O3 | C19 | 1.204674 |
| N4 | C12 | 1.272177 |
| N4 | C6 | 1.452863 |
| N5 | C12 | 1.384533 |
| N5 | H32 | 1.010750 |
| N5 | C8 | 1.364781 |
| C6 | C8 | 1.527304 |
| C6 | C9 | 1.530031 |
| C6 | C7 | 1.543571 |
| C7 | C11 | 1.523858 |
| C7 | H22 | 1.095436 |
| C7 | C10 | 1.525416 |
| C9 | H25 | 1.089179 |
| C9 | H24 | 1.091001 |
| C9 | H23 | 1.091878 |
| C10 | H27 | 1.091506 |
| C10 | H26 | 1.091520 |
| C10 | H28 | 1.091221 |
| C11 | H31 | 1.090587 |
| C11 | H29 | 1.091557 |
| C11 | H30 | 1.091798 |
| C12 | C13 | 1.465946 |
| C13 | C15 | 1.391239 |
| C13 | C14 | 1.396062 |
| C14 | C19 | 1.494896 |
| C14 | C17 | 1.387401 |
| C15 | C16 | 1.390746 |
| C15 | H33 | 1.084047 |
| C16 | C18 | 1.392088 |
| C16 | C20 | 1.497703 |
| C17 | H34 | 1.082849 |
| C17 | C18 | 1.385777 |
| C18 | H35 | 1.083398 |
| C20 | H38 | 1.090153 |
| C20 | H36 | 1.089442 |
| C20 | H37 | 1.092054 |
| C21 | H40 | 1.087151 |
| C21 | H41 | 1.090859 |
| C21 | H39 | 1.090717 |
Solvation input
| CPCM Dielectric | -0.03657026Eh |
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 | -957.08227200 | Eh |
| Nuclear Repulsion | 1749.40646090 | Eh |
| Electronic Energy | -2706.48873290 | Eh |
| One Electron Energy | -4777.54471282 | Eh |
| Two Electron Energy | 2071.05597992 | Eh |
| Potential Energy | -1909.97399772 | Eh |
| Kinetic Energy | 952.89172572 | Eh |
| Virial Ratio | 2.00439772 | |
| Dispersion correction | -0.021026517 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.62499 | 8.52589 | 1.90091 |
| y | -4.90845 | 5.56087 | 0.65241 |
| z | -9.20538 | 7.98088 | -1.22450 |
| μ [Debye] | 5.98187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.082272 | Eh |
| Final Single Point Energy | -957.10329852 | |
| CPCM Dielectric | -0.03657026 | Eh |
| Nuclear Repulsion | 1749.4064609 | Eh |
| Dispersion correction | -0.021026517 | Eh |
Report data
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