GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430260 |
| 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 | 1.211167 |
| O2 | C19 | 1.319984 |
| O2 | C21 | 1.427988 |
| O3 | C19 | 1.203771 |
| N4 | C12 | 1.273202 |
| N4 | C6 | 1.453646 |
| N5 | C12 | 1.386763 |
| N5 | H32 | 1.010263 |
| N5 | C8 | 1.363032 |
| C6 | C8 | 1.525645 |
| C6 | C9 | 1.528925 |
| C6 | C7 | 1.547377 |
| C7 | C10 | 1.525455 |
| C7 | H22 | 1.095373 |
| C7 | C11 | 1.523244 |
| C9 | H23 | 1.088601 |
| C9 | H25 | 1.090469 |
| C9 | H24 | 1.091129 |
| C10 | H27 | 1.091661 |
| C10 | H28 | 1.090774 |
| C10 | H26 | 1.091114 |
| C11 | H31 | 1.091370 |
| C11 | H29 | 1.091386 |
| C11 | H30 | 1.090125 |
| C12 | C13 | 1.464611 |
| C13 | C15 | 1.390939 |
| C13 | C14 | 1.398937 |
| C14 | C16 | 1.384169 |
| C14 | C19 | 1.495556 |
| C15 | C18 | 1.385791 |
| C15 | H33 | 1.082440 |
| C16 | H34 | 1.084298 |
| C16 | C17 | 1.394437 |
| C17 | C18 | 1.389222 |
| C17 | C20 | 1.496888 |
| C18 | H35 | 1.082818 |
| C20 | H37 | 1.091921 |
| C20 | H36 | 1.088980 |
| C20 | H38 | 1.090628 |
| C21 | H41 | 1.086098 |
| C21 | H40 | 1.090026 |
| C21 | H39 | 1.088746 |
Solvation input
| CPCM Dielectric | -0.03650359Eh |
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 | -957.08262031 | Eh |
| Nuclear Repulsion | 1751.25015463 | Eh |
| Electronic Energy | -2708.33277494 | Eh |
| One Electron Energy | -4781.37918517 | Eh |
| Two Electron Energy | 2073.04641023 | Eh |
| Potential Energy | -1909.98258459 | Eh |
| Kinetic Energy | 952.89996428 | Eh |
| Virial Ratio | 2.00438940 | |
| Dispersion correction | -0.021320646 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.76409 | 5.09311 | 2.32902 |
| y | 8.36973 | -9.18817 | -0.81843 |
| z | -4.99594 | 4.45153 | -0.54442 |
| μ [Debye] | 6.42556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08262031 | Eh |
| Final Single Point Energy | -957.10394096 | |
| CPCM Dielectric | -0.03650359 | Eh |
| Nuclear Repulsion | 1751.25015463 | Eh |
| Dispersion correction | -0.021320646 | Eh |
Report data
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