GENERAL INFO
| Title: | cyclopyrimorate_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375394 |
| 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 | 1.721800 |
| O2 | C23 | 1.332822 |
| O2 | C13 | 1.388495 |
| O3 | C21 | 1.411730 |
| O3 | C22 | 1.410630 |
| O4 | C25 | 1.350489 |
| O4 | C24 | 1.372491 |
| O5 | C24 | 1.208859 |
| N6 | C24 | 1.335296 |
| N6 | C20 | 1.458248 |
| N6 | C19 | 1.456488 |
| N7 | N8 | 1.320851 |
| N7 | C23 | 1.303004 |
| N8 | C27 | 1.301577 |
| C9 | C10 | 1.508040 |
| C9 | C11 | 1.503309 |
| C9 | C12 | 1.484722 |
| C9 | H28 | 1.081803 |
| C10 | H30 | 1.082878 |
| C10 | H29 | 1.083377 |
| C10 | C11 | 1.489098 |
| C11 | H31 | 1.082471 |
| C11 | H32 | 1.082891 |
| C12 | C14 | 1.395923 |
| C12 | C13 | 1.392392 |
| C13 | C15 | 1.393413 |
| C14 | H33 | 1.082948 |
| C14 | C16 | 1.382914 |
| C15 | C17 | 1.389616 |
| C15 | C18 | 1.498060 |
| C16 | H34 | 1.082417 |
| C16 | C17 | 1.387090 |
| C17 | H35 | 1.083095 |
| C18 | H37 | 1.089052 |
| C18 | H36 | 1.091970 |
| C18 | H38 | 1.090091 |
| C19 | C21 | 1.518977 |
| C19 | H40 | 1.092779 |
| C19 | H39 | 1.087175 |
| C20 | C22 | 1.518866 |
| C20 | H41 | 1.092954 |
| C20 | H42 | 1.085907 |
| C21 | H44 | 1.090982 |
| C21 | H43 | 1.099420 |
| C22 | H45 | 1.099280 |
| C22 | H46 | 1.091360 |
| C23 | C25 | 1.410664 |
| C25 | C26 | 1.361043 |
| C26 | H47 | 1.081618 |
| C26 | C27 | 1.399488 |
Solvation input
| CPCM Dielectric | -0.03527076Eh |
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 | -1661.50456608 | Eh |
| Nuclear Repulsion | 2758.09972198 | Eh |
| Electronic Energy | -4419.60428805 | Eh |
| One Electron Energy | -7756.53833093 | Eh |
| Two Electron Energy | 3336.93404287 | Eh |
| Potential Energy | -3317.28669221 | Eh |
| Kinetic Energy | 1655.78212614 | Eh |
| Virial Ratio | 2.00345603 | |
| Dispersion correction | -0.026551151 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.51201 | -35.65213 | 1.85988 |
| y | -2.76702 | 4.55659 | 1.78957 |
| z | -0.41641 | 1.42382 | 1.00741 |
| μ [Debye] | 7.04247 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50456608 | Eh |
| Final Single Point Energy | -1661.53111723 | |
| CPCM Dielectric | -0.03527076 | Eh |
| Nuclear Repulsion | 2758.09972198 | Eh |
| Dispersion correction | -0.026551151 | Eh |
Report data
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