GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430167 |
| 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 | 1.211009 |
| O2 | C21 | 1.428928 |
| O2 | C19 | 1.320547 |
| O3 | C19 | 1.205869 |
| N4 | C12 | 1.270734 |
| N4 | C6 | 1.454704 |
| N5 | C12 | 1.384395 |
| N5 | H32 | 1.010778 |
| N5 | C8 | 1.364348 |
| C6 | C9 | 1.529585 |
| C6 | C8 | 1.526937 |
| C6 | C7 | 1.544191 |
| C7 | H22 | 1.095310 |
| C7 | C10 | 1.526200 |
| C7 | C11 | 1.523358 |
| C9 | H24 | 1.088725 |
| C9 | H23 | 1.090232 |
| C9 | H25 | 1.090785 |
| C10 | H26 | 1.091679 |
| C10 | H27 | 1.091402 |
| C10 | H28 | 1.090999 |
| C11 | H29 | 1.090991 |
| C11 | H30 | 1.091137 |
| C11 | H31 | 1.090061 |
| C12 | C13 | 1.469365 |
| C13 | C15 | 1.390169 |
| C13 | C14 | 1.394879 |
| C14 | C17 | 1.390175 |
| C14 | C19 | 1.489205 |
| C15 | C16 | 1.390739 |
| C15 | H33 | 1.083968 |
| C16 | C18 | 1.392982 |
| C16 | C20 | 1.497598 |
| C17 | H34 | 1.082376 |
| C17 | C18 | 1.384403 |
| C18 | H35 | 1.083440 |
| C20 | H37 | 1.091081 |
| C20 | H38 | 1.089021 |
| C20 | H36 | 1.091207 |
| C21 | H39 | 1.090276 |
| C21 | H41 | 1.086306 |
| C21 | H40 | 1.090032 |
Solvation input
| CPCM Dielectric | -0.03554251Eh |
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 | -957.08277842 | Eh |
| Nuclear Repulsion | 1739.52221216 | Eh |
| Electronic Energy | -2696.60499058 | Eh |
| One Electron Energy | -4757.92676669 | Eh |
| Two Electron Energy | 2061.32177611 | Eh |
| Potential Energy | -1909.98304865 | Eh |
| Kinetic Energy | 952.90027023 | Eh |
| Virial Ratio | 2.00438924 | |
| Dispersion correction | -0.020532644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.25169 | 9.53231 | 2.28062 |
| y | 0.54761 | 0.36160 | 0.90921 |
| z | -11.00010 | 10.02494 | -0.97516 |
| μ [Debye] | 6.71480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08277842 | Eh |
| Final Single Point Energy | -957.10331107 | |
| CPCM Dielectric | -0.03554251 | Eh |
| Nuclear Repulsion | 1739.52221216 | Eh |
| Dispersion correction | -0.020532644 | Eh |
Report data
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