GENERAL INFO
| Title: | cyclopyrimorate_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375380 |
| 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 | 1.724316 |
| O2 | C23 | 1.335717 |
| O2 | C13 | 1.387167 |
| O3 | C22 | 1.409617 |
| O3 | C21 | 1.410838 |
| O4 | C25 | 1.344574 |
| O4 | C24 | 1.368258 |
| O5 | C24 | 1.208271 |
| N6 | C19 | 1.455643 |
| N6 | C20 | 1.457696 |
| N6 | C24 | 1.335521 |
| N7 | N8 | 1.320947 |
| N7 | C23 | 1.301684 |
| N8 | C27 | 1.300466 |
| C9 | H28 | 1.086015 |
| C9 | C11 | 1.494628 |
| C9 | C12 | 1.487980 |
| C9 | C10 | 1.504042 |
| C10 | H29 | 1.082755 |
| C10 | H30 | 1.082733 |
| C10 | C11 | 1.496054 |
| C11 | H32 | 1.082826 |
| C11 | H31 | 1.082402 |
| C12 | C14 | 1.390993 |
| C12 | C13 | 1.392005 |
| C13 | C15 | 1.388173 |
| C14 | H33 | 1.082570 |
| C14 | C16 | 1.387127 |
| C15 | C17 | 1.392685 |
| C15 | C18 | 1.497412 |
| C16 | C17 | 1.385909 |
| C16 | H34 | 1.082390 |
| C17 | H35 | 1.083212 |
| C18 | H36 | 1.088953 |
| C18 | H37 | 1.091909 |
| C18 | H38 | 1.090964 |
| C19 | H39 | 1.094531 |
| C19 | C21 | 1.517042 |
| C19 | H40 | 1.087178 |
| C20 | C22 | 1.517815 |
| C20 | H42 | 1.094285 |
| C20 | H41 | 1.085742 |
| C21 | H43 | 1.090950 |
| C21 | H44 | 1.098592 |
| C22 | H45 | 1.091059 |
| C22 | H46 | 1.098896 |
| C23 | C25 | 1.413714 |
| C25 | C26 | 1.367076 |
| C26 | H47 | 1.077962 |
| C26 | C27 | 1.399638 |
Solvation input
| CPCM Dielectric | -0.03330895Eh |
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 | -1661.50367654 | Eh |
| Nuclear Repulsion | 2683.69502309 | Eh |
| Electronic Energy | -4345.19869963 | Eh |
| One Electron Energy | -7607.40851339 | Eh |
| Two Electron Energy | 3262.20981376 | Eh |
| Potential Energy | -3317.28557618 | Eh |
| Kinetic Energy | 1655.78189964 | Eh |
| Virial Ratio | 2.00345563 | |
| Dispersion correction | -0.024600460 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.16812 | -28.67456 | 2.49356 |
| y | -2.19791 | 3.24487 | 1.04696 |
| z | 2.13247 | -2.46013 | -0.32766 |
| μ [Debye] | 6.92439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50367654 | Eh |
| Final Single Point Energy | -1661.528277 | |
| CPCM Dielectric | -0.03330895 | Eh |
| Nuclear Repulsion | 2683.69502309 | Eh |
| Dispersion correction | -0.024600460 | Eh |
Report data
This HTML file
