GENERAL INFO
| Title: | cyclopyrimorate_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375397 |
| 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 | 1.721469 |
| O2 | C23 | 1.331849 |
| O2 | C13 | 1.388277 |
| O3 | C22 | 1.410250 |
| O3 | C21 | 1.411442 |
| O4 | C24 | 1.368676 |
| O4 | C25 | 1.352878 |
| O5 | C24 | 1.210157 |
| N6 | C19 | 1.454793 |
| N6 | C20 | 1.456758 |
| N6 | C24 | 1.333397 |
| N7 | N8 | 1.319687 |
| N7 | C23 | 1.304306 |
| N8 | C27 | 1.301671 |
| C9 | C10 | 1.496718 |
| C9 | H28 | 1.084499 |
| C9 | C12 | 1.486093 |
| C9 | C11 | 1.505565 |
| C10 | H29 | 1.082429 |
| C10 | H30 | 1.082548 |
| C10 | C11 | 1.493879 |
| C11 | H32 | 1.082368 |
| C11 | H31 | 1.082694 |
| C12 | C14 | 1.392057 |
| C12 | C13 | 1.392575 |
| C13 | C15 | 1.388774 |
| C14 | H33 | 1.082065 |
| C14 | C16 | 1.386732 |
| C15 | C18 | 1.498503 |
| C15 | C17 | 1.391979 |
| C16 | H34 | 1.082374 |
| C16 | C17 | 1.385621 |
| C17 | H35 | 1.083133 |
| C18 | H38 | 1.088955 |
| C18 | H37 | 1.092009 |
| C18 | H36 | 1.091185 |
| C19 | H40 | 1.094110 |
| C19 | H39 | 1.087262 |
| C19 | C21 | 1.517300 |
| C20 | C22 | 1.517826 |
| C20 | H41 | 1.094142 |
| C20 | H42 | 1.085882 |
| C21 | H44 | 1.090965 |
| C21 | H43 | 1.098817 |
| C22 | H46 | 1.091090 |
| C22 | H45 | 1.098947 |
| C23 | C25 | 1.409853 |
| C25 | C26 | 1.361025 |
| C26 | H47 | 1.081505 |
| C26 | C27 | 1.398935 |
Solvation input
| CPCM Dielectric | -0.03511772Eh |
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 | -1661.50534153 | Eh |
| Nuclear Repulsion | 2703.37278342 | Eh |
| Electronic Energy | -4364.87812495 | Eh |
| One Electron Energy | -7647.73640250 | Eh |
| Two Electron Energy | 3282.85827756 | Eh |
| Potential Energy | -3317.29660841 | Eh |
| Kinetic Energy | 1655.79126688 | Eh |
| Virial Ratio | 2.00345096 | |
| Dispersion correction | -0.024939764 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.41366 | -28.13605 | 1.27761 |
| y | -0.36151 | 2.23785 | 1.87634 |
| z | -5.65630 | 4.13859 | -1.51771 |
| μ [Debye] | 6.94073 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50534153 | Eh |
| Final Single Point Energy | -1661.53028129 | |
| CPCM Dielectric | -0.03511772 | Eh |
| Nuclear Repulsion | 2703.37278342 | Eh |
| Dispersion correction | -0.024939764 | Eh |
Report data
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