GENERAL INFO
| Title: | cyclopyrimorate_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375379 |
| 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 | 1.722330 |
| O2 | C23 | 1.330891 |
| O2 | C13 | 1.384785 |
| O3 | C22 | 1.410451 |
| O3 | C21 | 1.409917 |
| O4 | C25 | 1.352392 |
| O4 | C24 | 1.369769 |
| O5 | C24 | 1.208691 |
| N6 | C20 | 1.457582 |
| N6 | C19 | 1.457294 |
| N6 | C24 | 1.336149 |
| N7 | N8 | 1.319075 |
| N7 | C23 | 1.305655 |
| N8 | C27 | 1.302272 |
| C9 | C12 | 1.487708 |
| C9 | H28 | 1.086494 |
| C9 | C10 | 1.499930 |
| C9 | C11 | 1.496671 |
| C10 | H29 | 1.083011 |
| C10 | C11 | 1.496871 |
| C10 | H30 | 1.082464 |
| C11 | H32 | 1.083084 |
| C11 | H31 | 1.082516 |
| C12 | C13 | 1.391858 |
| C12 | C14 | 1.391320 |
| C13 | C15 | 1.389718 |
| C14 | C16 | 1.386473 |
| C14 | H33 | 1.083115 |
| C15 | C17 | 1.392237 |
| C15 | C18 | 1.498968 |
| C16 | H34 | 1.082461 |
| C16 | C17 | 1.386875 |
| C17 | H35 | 1.083267 |
| C18 | H37 | 1.089008 |
| C18 | H36 | 1.091818 |
| C18 | H38 | 1.091209 |
| C19 | C21 | 1.517294 |
| C19 | H39 | 1.087439 |
| C19 | H40 | 1.095203 |
| C20 | C22 | 1.517170 |
| C20 | H42 | 1.086596 |
| C20 | H41 | 1.095281 |
| C21 | H44 | 1.091295 |
| C21 | H43 | 1.098970 |
| C22 | H46 | 1.090852 |
| C22 | H45 | 1.099084 |
| C23 | C25 | 1.408246 |
| C25 | C26 | 1.362889 |
| C26 | H47 | 1.081041 |
| C26 | C27 | 1.398855 |
Solvation input
| CPCM Dielectric | -0.03408579Eh |
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 | -1661.50434592 | Eh |
| Nuclear Repulsion | 2692.79936314 | Eh |
| Electronic Energy | -4354.30370907 | Eh |
| One Electron Energy | -7625.98527290 | Eh |
| Two Electron Energy | 3271.68156383 | Eh |
| Potential Energy | -3317.27966383 | Eh |
| Kinetic Energy | 1655.77531790 | Eh |
| Virial Ratio | 2.00346003 | |
| Dispersion correction | -0.024982343 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.58113 | -31.69245 | 1.88868 |
| y | 0.71948 | 0.77018 | 1.48966 |
| z | -3.89745 | 2.68764 | -1.20981 |
| μ [Debye] | 6.84392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50434592 | Eh |
| Final Single Point Energy | -1661.52932827 | |
| CPCM Dielectric | -0.03408579 | Eh |
| Nuclear Repulsion | 2692.79936314 | Eh |
| Dispersion correction | -0.024982343 | Eh |
Report data
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