GENERAL INFO
| Title: | Spiropidion_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346932 |
| 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 | 1.730208 |
| O2 | C12 | 1.358490 |
| O2 | C21 | 1.349041 |
| O3 | C22 | 1.404720 |
| O3 | N8 | 1.405508 |
| O4 | C16 | 1.209143 |
| O5 | C28 | 1.434469 |
| O5 | C21 | 1.311897 |
| O6 | C21 | 1.193279 |
| N7 | C17 | 1.435435 |
| N7 | C16 | 1.366441 |
| N7 | C9 | 1.453470 |
| N8 | C13 | 1.449940 |
| N8 | C14 | 1.450990 |
| C9 | C12 | 1.504757 |
| C9 | C11 | 1.538021 |
| C9 | C10 | 1.539590 |
| C10 | H31 | 1.091435 |
| C10 | H30 | 1.092915 |
| C10 | C13 | 1.522347 |
| C11 | H32 | 1.092106 |
| C11 | H33 | 1.092935 |
| C11 | C14 | 1.522372 |
| C12 | C15 | 1.328300 |
| C13 | H34 | 1.097980 |
| C13 | H35 | 1.091808 |
| C14 | H36 | 1.091767 |
| C14 | H37 | 1.097624 |
| C15 | C18 | 1.468762 |
| C15 | C16 | 1.485470 |
| C17 | H38 | 1.086920 |
| C17 | H39 | 1.091182 |
| C17 | H40 | 1.092298 |
| C18 | C19 | 1.399204 |
| C18 | C20 | 1.400569 |
| C19 | C23 | 1.390396 |
| C19 | C25 | 1.502435 |
| C20 | C26 | 1.499238 |
| C20 | C24 | 1.388250 |
| C22 | H41 | 1.094700 |
| C22 | H43 | 1.094497 |
| C22 | H42 | 1.090171 |
| C23 | H44 | 1.081940 |
| C23 | C27 | 1.381677 |
| C24 | H45 | 1.081848 |
| C24 | C27 | 1.382936 |
| C25 | H47 | 1.089944 |
| C25 | H46 | 1.088940 |
| C25 | H48 | 1.091001 |
| C26 | H51 | 1.089102 |
| C26 | H50 | 1.090268 |
| C26 | H49 | 1.089643 |
| C28 | H53 | 1.090925 |
| C28 | C29 | 1.511798 |
| C28 | H52 | 1.088539 |
| C29 | H55 | 1.088702 |
| C29 | H54 | 1.090240 |
| C29 | H56 | 1.089580 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43784985 | Eh |
| Nuclear Repulsion | 3210.23363397 | Eh |
| Electronic Energy | -4972.67148382 | Eh |
| One Electron Energy | -8796.31274029 | Eh |
| Two Electron Energy | 3823.64125647 | Eh |
| Potential Energy | -3518.67842906 | Eh |
| Kinetic Energy | 1756.24057921 | Eh |
| Virial Ratio | 2.00352871 | |
| Dispersion correction | -0.034742887 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.42714 | 38.62403 | -1.80310 |
| y | -11.62108 | 10.16598 | -1.45510 |
| z | 2.45583 | -2.75746 | -0.30164 |
| μ [Debye] | 5.93904 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.43784985 | Eh |
| Final Single Point Energy | -1762.47259274 | |
| Nuclear Repulsion | 3210.23363397 | Eh |
| Dispersion correction | -0.034742887 | Eh |
Report data
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