GENERAL INFO
| Title: | Cyenopyrafen_CONF68_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347723 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H31N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C20 | 1.356158 |
| O1 | C16 | 1.365708 |
| O2 | C20 | 1.200337 |
| N3 | C27 | 1.444227 |
| N3 | N4 | 1.323710 |
| N3 | C15 | 1.356677 |
| N4 | C25 | 1.323480 |
| N5 | C29 | 1.154627 |
| C6 | C7 | 1.523253 |
| C6 | C9 | 1.533917 |
| C6 | C8 | 1.533473 |
| C6 | C10 | 1.527340 |
| C7 | C12 | 1.392315 |
| C7 | C13 | 1.397362 |
| C8 | H31 | 1.091843 |
| C8 | H32 | 1.091511 |
| C8 | H30 | 1.090662 |
| C9 | H34 | 1.091966 |
| C9 | H33 | 1.091478 |
| C9 | H35 | 1.090943 |
| C10 | H38 | 1.091571 |
| C10 | H37 | 1.091053 |
| C10 | H36 | 1.091382 |
| C11 | C22 | 1.526031 |
| C11 | C20 | 1.510575 |
| C11 | C23 | 1.536426 |
| C11 | C21 | 1.530400 |
| C12 | C17 | 1.388825 |
| C12 | H39 | 1.081130 |
| C13 | H40 | 1.082741 |
| C13 | C18 | 1.381812 |
| C14 | C17 | 1.391117 |
| C14 | C18 | 1.396223 |
| C14 | C19 | 1.476759 |
| C15 | C16 | 1.458050 |
| C15 | C24 | 1.382148 |
| C16 | C19 | 1.345202 |
| C17 | H41 | 1.080677 |
| C18 | H42 | 1.083362 |
| C19 | C29 | 1.426152 |
| C21 | H44 | 1.089472 |
| C21 | H43 | 1.090561 |
| C21 | H45 | 1.091118 |
| C22 | H47 | 1.090881 |
| C22 | H48 | 1.090281 |
| C22 | H46 | 1.089871 |
| C23 | H49 | 1.091058 |
| C23 | H50 | 1.090083 |
| C23 | H51 | 1.090752 |
| C24 | C26 | 1.488665 |
| C24 | C25 | 1.406061 |
| C25 | C28 | 1.486360 |
| C26 | H53 | 1.088668 |
| C26 | H54 | 1.091777 |
| C26 | H52 | 1.091289 |
| C27 | H56 | 1.085912 |
| C27 | H55 | 1.089159 |
| C27 | H57 | 1.087734 |
| C28 | H58 | 1.088709 |
| C28 | H59 | 1.091547 |
| C28 | H60 | 1.091181 |
Solvation input
| CPCM Dielectric | -0.03616407Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.03505145 | Eh |
| Nuclear Repulsion | 2835.64926888 | Eh |
| Electronic Energy | -4083.68432033 | Eh |
| One Electron Energy | -7330.40613558 | Eh |
| Two Electron Energy | 3246.72181525 | Eh |
| Potential Energy | -2490.41454002 | Eh |
| Kinetic Energy | 1242.37948858 | Eh |
| Virial Ratio | 2.00455220 | |
| Dispersion correction | -0.034327929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.90902 | -21.67168 | 2.23735 |
| y | -15.48124 | 13.31772 | -2.16352 |
| z | 10.85063 | -8.85169 | 1.99894 |
| μ [Debye] | 9.40201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.03505145 | Eh |
| Final Single Point Energy | -1248.06937938 | |
| CPCM Dielectric | -0.03616407 | Eh |
| Nuclear Repulsion | 2835.64926888 | Eh |
| Dispersion correction | -0.034327929 | Eh |
Report data
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