GENERAL INFO
| Title: | cyclopyrimorate_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375395 |
| 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 | 1.722158 |
| O2 | C23 | 1.330593 |
| O2 | C13 | 1.385177 |
| O3 | C22 | 1.410183 |
| O3 | C21 | 1.410279 |
| O4 | C25 | 1.350755 |
| O4 | C24 | 1.370191 |
| O5 | C24 | 1.209477 |
| N6 | C19 | 1.454543 |
| N6 | C20 | 1.455850 |
| N6 | C24 | 1.332811 |
| N7 | C23 | 1.303607 |
| N7 | N8 | 1.321071 |
| N8 | C27 | 1.301163 |
| C9 | C12 | 1.488306 |
| C9 | H28 | 1.086403 |
| C9 | C10 | 1.500287 |
| C9 | C11 | 1.496550 |
| C10 | H30 | 1.082753 |
| C10 | C11 | 1.496253 |
| C10 | H29 | 1.083187 |
| C11 | H31 | 1.082401 |
| C11 | H32 | 1.083029 |
| C12 | C13 | 1.391225 |
| C12 | C14 | 1.390690 |
| C13 | C15 | 1.390233 |
| C14 | C16 | 1.386639 |
| C14 | H33 | 1.082718 |
| C15 | C17 | 1.392515 |
| C15 | C18 | 1.497589 |
| C16 | H34 | 1.082310 |
| C16 | C17 | 1.385831 |
| C17 | H35 | 1.083361 |
| C18 | H38 | 1.090100 |
| C18 | H37 | 1.089279 |
| C18 | H36 | 1.092043 |
| C19 | C21 | 1.517039 |
| C19 | H40 | 1.087051 |
| C19 | H39 | 1.093915 |
| C20 | C22 | 1.517194 |
| C20 | H41 | 1.085641 |
| C20 | H42 | 1.094039 |
| C21 | H43 | 1.090856 |
| C21 | H44 | 1.098661 |
| C22 | H45 | 1.090906 |
| C22 | H46 | 1.098825 |
| C23 | C25 | 1.410501 |
| C25 | C26 | 1.360898 |
| C26 | H47 | 1.081421 |
| C26 | C27 | 1.399097 |
Solvation input
| CPCM Dielectric | -0.03521958Eh |
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 | -1661.50429179 | Eh |
| Nuclear Repulsion | 2713.59906123 | Eh |
| Electronic Energy | -4375.10335302 | Eh |
| One Electron Energy | -7667.76236451 | Eh |
| Two Electron Energy | 3292.65901149 | Eh |
| Potential Energy | -3317.31804265 | Eh |
| Kinetic Energy | 1655.81375086 | Eh |
| Virial Ratio | 2.00343670 | |
| Dispersion correction | -0.025478471 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.83032 | -33.92559 | 1.90473 |
| y | 0.13299 | 1.57731 | 1.71029 |
| z | 0.42206 | 0.53036 | 0.95241 |
| μ [Debye] | 6.94250 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50429179 | Eh |
| Final Single Point Energy | -1661.52977026 | |
| CPCM Dielectric | -0.03521958 | Eh |
| Nuclear Repulsion | 2713.59906123 | Eh |
| Dispersion correction | -0.025478471 | Eh |
Report data
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