GENERAL INFO
| Title: | cyclopyrimorate_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375385 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H20ClN3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.723202 |
| O2 | C23 | 1.333110 |
| O2 | C13 | 1.383835 |
| O3 | C22 | 1.410362 |
| O3 | C21 | 1.411134 |
| O4 | C24 | 1.369577 |
| O4 | C25 | 1.346460 |
| O5 | C24 | 1.208281 |
| N6 | C20 | 1.458213 |
| N6 | C19 | 1.455418 |
| N6 | C24 | 1.336279 |
| N7 | C23 | 1.303509 |
| N7 | N8 | 1.320471 |
| N8 | C27 | 1.301373 |
| C9 | C12 | 1.487900 |
| C9 | H28 | 1.086485 |
| C9 | C10 | 1.499759 |
| C9 | C11 | 1.496560 |
| C10 | H30 | 1.083078 |
| C10 | H29 | 1.083198 |
| C10 | C11 | 1.497487 |
| C11 | H31 | 1.082403 |
| C11 | H32 | 1.083123 |
| C12 | C13 | 1.391951 |
| C12 | C14 | 1.391213 |
| C13 | C15 | 1.389857 |
| C14 | C16 | 1.386439 |
| C14 | H33 | 1.083031 |
| C15 | C17 | 1.392053 |
| C15 | C18 | 1.498373 |
| C16 | H34 | 1.082345 |
| C16 | C17 | 1.386690 |
| C17 | H35 | 1.083241 |
| C18 | H37 | 1.091380 |
| C18 | H36 | 1.089105 |
| C18 | H38 | 1.091658 |
| C19 | H39 | 1.092965 |
| C19 | H40 | 1.086900 |
| C19 | C21 | 1.517270 |
| C20 | H42 | 1.092861 |
| C20 | C22 | 1.518059 |
| C20 | H41 | 1.085571 |
| C21 | H44 | 1.098879 |
| C21 | H43 | 1.090897 |
| C22 | H45 | 1.090974 |
| C22 | H46 | 1.099319 |
| C23 | C25 | 1.410543 |
| C25 | C26 | 1.365083 |
| C26 | H47 | 1.079616 |
| C26 | C27 | 1.398955 |
Solvation input
| CPCM Dielectric | -0.03354646Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1661.50321228 | Eh |
| Nuclear Repulsion | 2721.36740748 | Eh |
| Electronic Energy | -4382.87061976 | Eh |
| One Electron Energy | -7682.79572160 | Eh |
| Two Electron Energy | 3299.92510184 | Eh |
| Potential Energy | -3317.29944044 | Eh |
| Kinetic Energy | 1655.79622816 | Eh |
| Virial Ratio | 2.00344667 | |
| Dispersion correction | -0.025831369 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.54939 | -32.60981 | 1.93958 |
| y | -0.91282 | 2.33785 | 1.42502 |
| z | -6.23084 | 4.97885 | -1.25199 |
| μ [Debye] | 6.89580 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50321228 | Eh |
| Final Single Point Energy | -1661.52904365 | |
| CPCM Dielectric | -0.03354646 | Eh |
| Nuclear Repulsion | 2721.36740748 | Eh |
| Dispersion correction | -0.025831369 | Eh |
Report data
This HTML file
