GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430172 |
| 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 | 1.212003 |
| O2 | C21 | 1.428011 |
| O2 | C19 | 1.321213 |
| O3 | C19 | 1.207490 |
| N4 | C6 | 1.454660 |
| N4 | C12 | 1.271462 |
| N5 | H32 | 1.009797 |
| N5 | C8 | 1.361066 |
| N5 | C12 | 1.385786 |
| C6 | C9 | 1.529417 |
| C6 | C8 | 1.526602 |
| C6 | C7 | 1.543778 |
| C7 | C10 | 1.525367 |
| C7 | H22 | 1.095181 |
| C7 | C11 | 1.524301 |
| C9 | H25 | 1.091400 |
| C9 | H24 | 1.088685 |
| C9 | H23 | 1.090526 |
| C10 | H26 | 1.091417 |
| C10 | H27 | 1.091039 |
| C10 | H28 | 1.091100 |
| C11 | H31 | 1.090932 |
| C11 | H30 | 1.090991 |
| C11 | H29 | 1.089886 |
| C12 | C13 | 1.475772 |
| C13 | C15 | 1.390475 |
| C13 | C14 | 1.400038 |
| C14 | C17 | 1.393581 |
| C14 | C19 | 1.484260 |
| C15 | C16 | 1.390070 |
| C15 | H33 | 1.082796 |
| C16 | C20 | 1.496637 |
| C16 | C18 | 1.392197 |
| C17 | H34 | 1.081420 |
| C17 | C18 | 1.382627 |
| C18 | H35 | 1.083380 |
| C20 | H38 | 1.090964 |
| C20 | H37 | 1.088935 |
| C20 | H36 | 1.091583 |
| C21 | H39 | 1.086561 |
| C21 | H40 | 1.089851 |
| C21 | H41 | 1.089916 |
Solvation input
| CPCM Dielectric | -0.03477773Eh |
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 | -957.08318666 | Eh |
| Nuclear Repulsion | 1733.30031629 | Eh |
| Electronic Energy | -2690.38350295 | Eh |
| One Electron Energy | -4745.45527401 | Eh |
| Two Electron Energy | 2055.07177106 | Eh |
| Potential Energy | -1909.98096887 | Eh |
| Kinetic Energy | 952.89778221 | Eh |
| Virial Ratio | 2.00439229 | |
| Dispersion correction | -0.020337521 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.83313 | 10.75544 | 2.92231 |
| y | 6.81545 | -6.22223 | 0.59322 |
| z | 7.66068 | -7.85629 | -0.19562 |
| μ [Debye] | 7.59572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08318666 | Eh |
| Final Single Point Energy | -957.10352418 | |
| CPCM Dielectric | -0.03477773 | Eh |
| Nuclear Repulsion | 1733.30031629 | Eh |
| Dispersion correction | -0.020337521 | Eh |
Report data
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