GENERAL INFO
| Title: | cyclopyrimorate_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375383 |
| 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 | 1.721737 |
| O2 | C23 | 1.333469 |
| O2 | C13 | 1.389613 |
| O3 | C21 | 1.411944 |
| O3 | C22 | 1.411256 |
| O4 | C25 | 1.351469 |
| O4 | C24 | 1.372447 |
| O5 | C24 | 1.209216 |
| N6 | C19 | 1.457632 |
| N6 | C20 | 1.458177 |
| N6 | C24 | 1.335413 |
| N7 | N8 | 1.320630 |
| N7 | C23 | 1.303355 |
| N8 | C27 | 1.301401 |
| C9 | C10 | 1.500597 |
| C9 | C12 | 1.483609 |
| C9 | H28 | 1.082226 |
| C9 | C11 | 1.508706 |
| C10 | H30 | 1.082600 |
| C10 | H29 | 1.082395 |
| C10 | C11 | 1.490532 |
| C11 | H32 | 1.083251 |
| C11 | H31 | 1.082574 |
| C12 | C14 | 1.394458 |
| C12 | C13 | 1.392277 |
| C13 | C15 | 1.390493 |
| C14 | H33 | 1.082370 |
| C14 | C16 | 1.384528 |
| C15 | C18 | 1.498803 |
| C15 | C17 | 1.390384 |
| C16 | H34 | 1.082331 |
| C16 | C17 | 1.386603 |
| C17 | H35 | 1.082998 |
| C18 | H38 | 1.091721 |
| C18 | H37 | 1.089034 |
| C18 | H36 | 1.092064 |
| C19 | C21 | 1.519487 |
| C19 | H40 | 1.087162 |
| C19 | H39 | 1.092704 |
| C20 | C22 | 1.519383 |
| C20 | H42 | 1.092737 |
| C20 | H41 | 1.086086 |
| C21 | H43 | 1.091222 |
| C21 | H44 | 1.099406 |
| C22 | H46 | 1.099521 |
| C22 | H45 | 1.091084 |
| C23 | C25 | 1.410695 |
| C25 | C26 | 1.361030 |
| C26 | H47 | 1.081550 |
| C26 | C27 | 1.399881 |
Solvation input
| CPCM Dielectric | -0.03510925Eh |
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 | -1661.50458390 | Eh |
| Nuclear Repulsion | 2764.00121543 | Eh |
| Electronic Energy | -4425.50579933 | Eh |
| One Electron Energy | -7768.66046401 | Eh |
| Two Electron Energy | 3343.15466469 | Eh |
| Potential Energy | -3317.28223128 | Eh |
| Kinetic Energy | 1655.77764738 | Eh |
| Virial Ratio | 2.00345876 | |
| Dispersion correction | -0.026620373 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.04839 | -31.88393 | 1.16445 |
| y | -2.58227 | 4.47581 | 1.89355 |
| z | -6.74043 | 5.35945 | -1.38098 |
| μ [Debye] | 6.65183 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.5045839 | Eh |
| Final Single Point Energy | -1661.53120427 | |
| CPCM Dielectric | -0.03510925 | Eh |
| Nuclear Repulsion | 2764.00121543 | Eh |
| Dispersion correction | -0.026620373 | Eh |
Report data
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