GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430247 |
| 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 | 1.211211 |
| O2 | C21 | 1.428442 |
| O2 | C19 | 1.320569 |
| O3 | C19 | 1.204188 |
| N4 | C12 | 1.273471 |
| N4 | C6 | 1.456204 |
| N5 | C12 | 1.387206 |
| N5 | H32 | 1.009966 |
| N5 | C8 | 1.362498 |
| C6 | C8 | 1.525377 |
| C6 | C9 | 1.529976 |
| C6 | C7 | 1.544353 |
| C7 | H22 | 1.095359 |
| C7 | C10 | 1.525193 |
| C7 | C11 | 1.523634 |
| C9 | H23 | 1.088612 |
| C9 | H25 | 1.090463 |
| C9 | H24 | 1.090970 |
| C10 | H26 | 1.090541 |
| C10 | H27 | 1.090963 |
| C10 | H28 | 1.091800 |
| C11 | H31 | 1.090966 |
| C11 | H29 | 1.091252 |
| C11 | H30 | 1.089864 |
| C12 | C13 | 1.465088 |
| C13 | C15 | 1.391679 |
| C13 | C14 | 1.399188 |
| C14 | C16 | 1.385407 |
| C14 | C19 | 1.494472 |
| C15 | C18 | 1.385269 |
| C15 | H33 | 1.082437 |
| C16 | H34 | 1.084208 |
| C16 | C17 | 1.393684 |
| C17 | C20 | 1.496718 |
| C17 | C18 | 1.389146 |
| C18 | H35 | 1.082852 |
| C20 | H38 | 1.092027 |
| C20 | H37 | 1.090446 |
| C20 | H36 | 1.089127 |
| C21 | H41 | 1.085834 |
| C21 | H39 | 1.089002 |
| C21 | H40 | 1.090298 |
Solvation input
| CPCM Dielectric | -0.03759835Eh |
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 | -957.08265909 | Eh |
| Nuclear Repulsion | 1753.54268446 | Eh |
| Electronic Energy | -2710.62534356 | Eh |
| One Electron Energy | -4785.56576673 | Eh |
| Two Electron Energy | 2074.94042317 | Eh |
| Potential Energy | -1909.97587574 | Eh |
| Kinetic Energy | 952.89321665 | Eh |
| Virial Ratio | 2.00439655 | |
| Dispersion correction | -0.021654248 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.17957 | 6.01737 | 1.83779 |
| y | 8.83386 | -8.89523 | -0.06138 |
| z | -3.15278 | 4.44402 | 1.29124 |
| μ [Debye] | 5.71116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08265909 | Eh |
| Final Single Point Energy | -957.10431334 | |
| CPCM Dielectric | -0.03759835 | Eh |
| Nuclear Repulsion | 1753.54268446 | Eh |
| Dispersion correction | -0.021654248 | Eh |
Report data
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