GENERAL INFO
| Title: | Spiropidion_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346903 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H27ClN2O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.733845 |
| O2 | C12 | 1.352915 |
| O2 | C21 | 1.347062 |
| O3 | C22 | 1.410116 |
| O3 | N8 | 1.419611 |
| O4 | C16 | 1.226282 |
| O5 | C21 | 1.304197 |
| O5 | C28 | 1.449608 |
| O6 | C21 | 1.198693 |
| N7 | C16 | 1.347898 |
| N7 | C17 | 1.441885 |
| N7 | C9 | 1.458467 |
| N8 | C13 | 1.455772 |
| N8 | C14 | 1.455013 |
| C9 | C11 | 1.539491 |
| C9 | C12 | 1.502160 |
| C9 | C10 | 1.538999 |
| C10 | H31 | 1.092235 |
| C10 | H30 | 1.091879 |
| C10 | C13 | 1.526281 |
| C11 | H33 | 1.092019 |
| C11 | C14 | 1.526070 |
| C11 | H32 | 1.092184 |
| C12 | C15 | 1.332433 |
| C13 | H34 | 1.090276 |
| C13 | H35 | 1.091068 |
| C14 | H36 | 1.090792 |
| C14 | H37 | 1.090910 |
| C15 | C18 | 1.468288 |
| C15 | C16 | 1.476930 |
| C17 | H39 | 1.087820 |
| C17 | H38 | 1.087749 |
| C17 | H40 | 1.091483 |
| C18 | C20 | 1.400606 |
| C18 | C19 | 1.403373 |
| C19 | C23 | 1.389221 |
| C19 | C25 | 1.499700 |
| C20 | C24 | 1.392693 |
| C20 | C26 | 1.500752 |
| C22 | H43 | 1.093932 |
| C22 | H41 | 1.093699 |
| C22 | H42 | 1.090281 |
| C23 | C27 | 1.384009 |
| C23 | H44 | 1.082302 |
| C24 | C27 | 1.381467 |
| C24 | H45 | 1.082309 |
| C25 | H46 | 1.090920 |
| C25 | H47 | 1.090185 |
| C25 | H48 | 1.088792 |
| C26 | H49 | 1.088993 |
| C26 | H51 | 1.089658 |
| C26 | H50 | 1.091476 |
| C28 | C29 | 1.503931 |
| C28 | H53 | 1.090103 |
| C28 | H52 | 1.090912 |
| C29 | H56 | 1.088507 |
| C29 | H54 | 1.089791 |
| C29 | H55 | 1.089711 |
Solvation input
| CPCM Dielectric | -0.04884095Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.45570892 | Eh |
| Nuclear Repulsion | 3251.10338675 | Eh |
| Electronic Energy | -5013.55909567 | Eh |
| One Electron Energy | -8877.79579807 | Eh |
| Two Electron Energy | 3864.23670240 | Eh |
| Potential Energy | -3518.61367613 | Eh |
| Kinetic Energy | 1756.15796721 | Eh |
| Virial Ratio | 2.00358609 | |
| Dispersion correction | -0.037496192 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.45909 | 34.27497 | -2.18412 |
| y | -3.69736 | 2.36489 | -1.33247 |
| z | -10.89587 | 9.58862 | -1.30725 |
| μ [Debye] | 7.30286 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.45570892 | Eh |
| Final Single Point Energy | -1762.49320511 | |
| CPCM Dielectric | -0.04884095 | Eh |
| Nuclear Repulsion | 3251.10338675 | Eh |
| Dispersion correction | -0.037496192 | Eh |
Report data
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