GENERAL INFO
| Title: | cyclopyrimorate_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375386 |
| 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 | 1.723092 |
| O2 | C23 | 1.331736 |
| O2 | C13 | 1.384118 |
| O3 | C22 | 1.410374 |
| O3 | C21 | 1.411421 |
| O4 | C24 | 1.368470 |
| O4 | C25 | 1.346950 |
| O5 | C24 | 1.208274 |
| N6 | C20 | 1.458460 |
| N6 | C19 | 1.455166 |
| N6 | C24 | 1.336535 |
| N7 | C23 | 1.303796 |
| N7 | N8 | 1.320688 |
| N8 | C27 | 1.301276 |
| C9 | C12 | 1.487485 |
| C9 | H28 | 1.086585 |
| C9 | C10 | 1.499195 |
| C9 | C11 | 1.497317 |
| C10 | H30 | 1.082991 |
| C10 | C11 | 1.496900 |
| C10 | H29 | 1.083143 |
| C11 | H31 | 1.082432 |
| C11 | H32 | 1.083212 |
| C12 | C13 | 1.390913 |
| C12 | C14 | 1.391493 |
| C13 | C15 | 1.389723 |
| C14 | H33 | 1.083098 |
| C14 | C16 | 1.386453 |
| C15 | C17 | 1.391749 |
| C15 | C18 | 1.498392 |
| C16 | H34 | 1.082378 |
| C16 | C17 | 1.386960 |
| C17 | H35 | 1.083229 |
| C18 | H38 | 1.091262 |
| C18 | H37 | 1.089045 |
| C18 | H36 | 1.091926 |
| C19 | H39 | 1.093194 |
| C19 | H40 | 1.087186 |
| C19 | C21 | 1.517392 |
| C20 | H41 | 1.085739 |
| C20 | C22 | 1.518558 |
| C20 | H42 | 1.093052 |
| C21 | H44 | 1.099098 |
| C21 | H43 | 1.090949 |
| C22 | H45 | 1.091245 |
| C22 | H46 | 1.099376 |
| C23 | C25 | 1.410152 |
| C25 | C26 | 1.363796 |
| C26 | H47 | 1.080295 |
| C26 | C27 | 1.399283 |
Solvation input
| CPCM Dielectric | -0.03404353Eh |
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 | -1661.50336797 | Eh |
| Nuclear Repulsion | 2710.85886277 | Eh |
| Electronic Energy | -4372.36223074 | Eh |
| One Electron Energy | -7661.85245013 | Eh |
| Two Electron Energy | 3289.49021940 | Eh |
| Potential Energy | -3317.30085957 | Eh |
| Kinetic Energy | 1655.79749160 | Eh |
| Virial Ratio | 2.00344600 | |
| Dispersion correction | -0.025283724 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.99919 | -33.08434 | 1.91485 |
| y | -1.07995 | 2.48877 | 1.40882 |
| z | -5.02021 | 3.69850 | -1.32171 |
| μ [Debye] | 6.91367 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50336797 | Eh |
| Final Single Point Energy | -1661.52865169 | |
| CPCM Dielectric | -0.03404353 | Eh |
| Nuclear Repulsion | 2710.85886277 | Eh |
| Dispersion correction | -0.025283724 | Eh |
Report data
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