GENERAL INFO
| Title: | Methoxyfenozide_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344499 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H28N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.217512 |
| O2 | C12 | 1.215980 |
| O3 | C21 | 1.347334 |
| O3 | C27 | 1.413279 |
| N4 | C10 | 1.365358 |
| N4 | N5 | 1.367586 |
| N4 | C6 | 1.495582 |
| N5 | H37 | 1.009837 |
| N5 | C12 | 1.356813 |
| C6 | C9 | 1.526716 |
| C6 | C7 | 1.529686 |
| C6 | C8 | 1.529915 |
| C7 | H30 | 1.091300 |
| C7 | H28 | 1.090458 |
| C7 | H29 | 1.087798 |
| C8 | H31 | 1.088335 |
| C8 | H32 | 1.092313 |
| C8 | H33 | 1.091066 |
| C9 | H36 | 1.090344 |
| C9 | H35 | 1.090316 |
| C9 | H34 | 1.091018 |
| C10 | C11 | 1.499336 |
| C11 | C14 | 1.392788 |
| C11 | C13 | 1.386834 |
| C12 | C15 | 1.495758 |
| C13 | C16 | 1.394617 |
| C13 | H38 | 1.084255 |
| C14 | H39 | 1.084479 |
| C14 | C17 | 1.387934 |
| C15 | C18 | 1.393342 |
| C15 | C20 | 1.396902 |
| C16 | C22 | 1.500062 |
| C16 | C19 | 1.389133 |
| C17 | C19 | 1.394807 |
| C17 | C23 | 1.500084 |
| C18 | C21 | 1.407244 |
| C18 | C24 | 1.501770 |
| C19 | H40 | 1.085041 |
| C20 | C25 | 1.379211 |
| C20 | H41 | 1.082268 |
| C21 | C26 | 1.389625 |
| C22 | H43 | 1.091713 |
| C22 | H42 | 1.089694 |
| C22 | H44 | 1.091842 |
| C23 | H46 | 1.093238 |
| C23 | H47 | 1.090680 |
| C23 | H45 | 1.089780 |
| C24 | H48 | 1.092966 |
| C24 | H50 | 1.090339 |
| C24 | H49 | 1.087353 |
| C25 | H51 | 1.082260 |
| C25 | C26 | 1.389073 |
| C26 | H52 | 1.081570 |
| C27 | H55 | 1.088296 |
| C27 | H53 | 1.093622 |
| C27 | H54 | 1.093648 |
Solvation input
| CPCM Dielectric | -0.04242424Eh |
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 | -1190.51877465 | Eh |
| Nuclear Repulsion | 2631.17660349 | Eh |
| Electronic Energy | -3821.69537814 | Eh |
| One Electron Energy | -6850.02201622 | Eh |
| Two Electron Energy | 3028.32663808 | Eh |
| Potential Energy | -2375.66237644 | Eh |
| Kinetic Energy | 1185.14360179 | Eh |
| Virial Ratio | 2.00453546 | |
| Dispersion correction | -0.033222861 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.72471 | 2.50601 | 3.23072 |
| y | 6.84975 | -5.61957 | 1.23018 |
| z | -6.27691 | 4.26393 | -2.01298 |
| μ [Debye] | 10.16815 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1190.51877465 | Eh |
| Final Single Point Energy | -1190.55199751 | |
| CPCM Dielectric | -0.04242424 | Eh |
| Nuclear Repulsion | 2631.17660349 | Eh |
| Dispersion correction | -0.033222861 | Eh |
Report data
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