GENERAL INFO
| Title: | cyclopyrimorate_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375396 |
| 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 | 1.721995 |
| O2 | C23 | 1.330716 |
| O2 | C13 | 1.386681 |
| O3 | C22 | 1.409940 |
| O3 | C21 | 1.410662 |
| O4 | C25 | 1.352203 |
| O4 | C24 | 1.369953 |
| O5 | C24 | 1.210011 |
| N6 | C19 | 1.455073 |
| N6 | C20 | 1.456380 |
| N6 | C24 | 1.333090 |
| N7 | N8 | 1.320730 |
| N7 | C23 | 1.304222 |
| N8 | C27 | 1.301161 |
| C9 | C12 | 1.487737 |
| C9 | H28 | 1.086591 |
| C9 | C11 | 1.500536 |
| C9 | C10 | 1.496421 |
| C10 | H30 | 1.082404 |
| C10 | H29 | 1.083101 |
| C10 | C11 | 1.496497 |
| C11 | H32 | 1.083339 |
| C11 | H31 | 1.082605 |
| C12 | C13 | 1.390779 |
| C12 | C14 | 1.391115 |
| C13 | C15 | 1.389876 |
| C14 | C16 | 1.386513 |
| C14 | H33 | 1.082751 |
| C15 | C17 | 1.392598 |
| C15 | C18 | 1.497755 |
| C16 | H34 | 1.082439 |
| C16 | C17 | 1.386492 |
| C17 | H35 | 1.083270 |
| C18 | H38 | 1.089011 |
| C18 | H36 | 1.092189 |
| C18 | H37 | 1.090664 |
| C19 | C21 | 1.517144 |
| C19 | H39 | 1.094189 |
| C19 | H40 | 1.087148 |
| C20 | H41 | 1.086056 |
| C20 | C22 | 1.517779 |
| C20 | H42 | 1.094258 |
| C21 | H44 | 1.098941 |
| C21 | H43 | 1.090964 |
| C22 | H45 | 1.091084 |
| C22 | H46 | 1.098995 |
| C23 | C25 | 1.410365 |
| C25 | C26 | 1.360612 |
| C26 | H47 | 1.081467 |
| C26 | C27 | 1.399246 |
Solvation input
| CPCM Dielectric | -0.03557121Eh |
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 | -1661.50500847 | Eh |
| Nuclear Repulsion | 2734.08117048 | Eh |
| Electronic Energy | -4395.58617894 | Eh |
| One Electron Energy | -7708.72771124 | Eh |
| Two Electron Energy | 3313.14153230 | Eh |
| Potential Energy | -3317.30099740 | Eh |
| Kinetic Energy | 1655.79598894 | Eh |
| Virial Ratio | 2.00344790 | |
| Dispersion correction | -0.025877575 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.09626 | -35.19380 | 1.90246 |
| y | -0.24219 | 1.98119 | 1.73900 |
| z | 2.71369 | -3.68036 | -0.96667 |
| μ [Debye] | 6.99708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50500847 | Eh |
| Final Single Point Energy | -1661.53088604 | |
| CPCM Dielectric | -0.03557121 | Eh |
| Nuclear Repulsion | 2734.08117048 | Eh |
| Dispersion correction | -0.025877575 | Eh |
Report data
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