GENERAL INFO
| Title: | cyclopyrimorate_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375377 |
| 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 | 1.721782 |
| O2 | C23 | 1.332226 |
| O2 | C13 | 1.389206 |
| O3 | C22 | 1.409744 |
| O3 | C21 | 1.411548 |
| O4 | C25 | 1.352161 |
| O4 | C24 | 1.370467 |
| O5 | C24 | 1.209310 |
| N6 | C19 | 1.455007 |
| N6 | C20 | 1.457003 |
| N6 | C24 | 1.333453 |
| N7 | N8 | 1.320563 |
| N7 | C23 | 1.304026 |
| N8 | C27 | 1.301127 |
| C9 | C12 | 1.483983 |
| C9 | C10 | 1.506151 |
| C9 | C11 | 1.504832 |
| C9 | H28 | 1.081745 |
| C10 | H30 | 1.082613 |
| C10 | H29 | 1.083239 |
| C10 | C11 | 1.488617 |
| C11 | H31 | 1.082483 |
| C11 | H32 | 1.083183 |
| C12 | C14 | 1.396355 |
| C12 | C13 | 1.391360 |
| C13 | C15 | 1.392630 |
| C14 | H33 | 1.083288 |
| C14 | C16 | 1.382902 |
| C15 | C17 | 1.389195 |
| C15 | C18 | 1.497776 |
| C16 | H34 | 1.082382 |
| C16 | C17 | 1.387565 |
| C17 | H35 | 1.083103 |
| C18 | H36 | 1.088914 |
| C18 | H38 | 1.091860 |
| C18 | H37 | 1.090583 |
| C19 | C21 | 1.516860 |
| C19 | H40 | 1.087123 |
| C19 | H39 | 1.094264 |
| C20 | C22 | 1.517932 |
| C20 | H41 | 1.085898 |
| C20 | H42 | 1.094403 |
| C21 | H43 | 1.090766 |
| C21 | H44 | 1.098376 |
| C22 | H45 | 1.090940 |
| C22 | H46 | 1.098712 |
| C23 | C25 | 1.410206 |
| C25 | C26 | 1.360751 |
| C26 | H47 | 1.081568 |
| C26 | C27 | 1.399409 |
Solvation input
| CPCM Dielectric | -0.03657748Eh |
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 | -1661.50611364 | Eh |
| Nuclear Repulsion | 2684.38382293 | Eh |
| Electronic Energy | -4345.88993657 | Eh |
| One Electron Energy | -7609.42713948 | Eh |
| Two Electron Energy | 3263.53720291 | Eh |
| Potential Energy | -3317.29283680 | Eh |
| Kinetic Energy | 1655.78672317 | Eh |
| Virial Ratio | 2.00345418 | |
| Dispersion correction | -0.023790214 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.21686 | -32.30580 | 1.91106 |
| y | -0.90975 | 2.76224 | 1.85249 |
| z | 0.20773 | 0.75815 | 0.96587 |
| μ [Debye] | 7.19683 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50611364 | Eh |
| Final Single Point Energy | -1661.52990385 | |
| CPCM Dielectric | -0.03657748 | Eh |
| Nuclear Repulsion | 2684.38382293 | Eh |
| Dispersion correction | -0.023790214 | Eh |
Report data
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