GENERAL INFO
| Title: | imazamethabenz_methyl_p_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/247842 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N2O3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.211646 |
| O2 | C21 | 1.427610 |
| O2 | C19 | 1.321263 |
| O3 | C19 | 1.205195 |
| N4 | C6 | 1.456124 |
| N4 | C12 | 1.271821 |
| N5 | C12 | 1.385066 |
| N5 | C8 | 1.364200 |
| N5 | H32 | 1.010655 |
| C6 | C7 | 1.548207 |
| C6 | C9 | 1.528272 |
| C6 | C8 | 1.526683 |
| C7 | C11 | 1.525628 |
| C7 | C10 | 1.524264 |
| C7 | H22 | 1.095227 |
| C9 | H24 | 1.090574 |
| C9 | H23 | 1.090321 |
| C9 | H25 | 1.089125 |
| C10 | H26 | 1.091134 |
| C10 | H28 | 1.090230 |
| C10 | H27 | 1.089581 |
| C11 | H29 | 1.093012 |
| C11 | H30 | 1.091166 |
| C11 | H31 | 1.090290 |
| C12 | C13 | 1.466443 |
| C13 | C14 | 1.396492 |
| C13 | C15 | 1.392516 |
| C14 | C19 | 1.491423 |
| C14 | C17 | 1.388638 |
| C15 | C16 | 1.389759 |
| C15 | H33 | 1.083594 |
| C16 | C20 | 1.497777 |
| C16 | C18 | 1.392306 |
| C17 | C18 | 1.384691 |
| C17 | H34 | 1.082797 |
| C18 | H35 | 1.083490 |
| C20 | H38 | 1.091545 |
| C20 | H37 | 1.090835 |
| C20 | H36 | 1.089122 |
| C21 | H41 | 1.090692 |
| C21 | H39 | 1.090461 |
| C21 | H40 | 1.086546 |
Solvation input
| CPCM Dielectric | -0.03673620Eh |
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 | -957.08215813 | Eh |
| Nuclear Repulsion | 1746.99257606 | Eh |
| Electronic Energy | -2704.07473419 | Eh |
| One Electron Energy | -4772.39228398 | Eh |
| Two Electron Energy | 2068.31754979 | Eh |
| Potential Energy | -1909.97863436 | Eh |
| Kinetic Energy | 952.89647623 | Eh |
| Virial Ratio | 2.00439259 | |
| Dispersion correction | -0.021166676 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.23702 | 12.71423 | 1.47720 |
| y | 0.89308 | 0.19187 | 1.08495 |
| z | -3.25991 | 4.10535 | 0.84544 |
| μ [Debye] | 5.13041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08215813 | Eh |
| CPCM Dielectric | -0.0367362 | Eh |
| Nuclear Repulsion | 1746.99257606 | Eh |
| Dispersion correction | -0.021166676 | Eh |
Report data
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