GENERAL INFO
| Title: | Spiropidion_CONF31_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346928 |
| 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 | 1.729955 |
| O2 | C12 | 1.355199 |
| O2 | C21 | 1.354058 |
| O3 | N8 | 1.405673 |
| O3 | C22 | 1.404854 |
| O4 | C16 | 1.209434 |
| O5 | C28 | 1.436591 |
| O5 | C21 | 1.311337 |
| O6 | C21 | 1.192346 |
| N7 | C16 | 1.369320 |
| N7 | C9 | 1.454886 |
| N7 | C17 | 1.437916 |
| N8 | C14 | 1.448968 |
| N8 | C13 | 1.449168 |
| C9 | C10 | 1.541118 |
| C9 | C12 | 1.503428 |
| C9 | C11 | 1.540861 |
| C10 | H30 | 1.092082 |
| C10 | C13 | 1.523648 |
| C10 | H31 | 1.092108 |
| C11 | C14 | 1.522817 |
| C11 | H32 | 1.092200 |
| C11 | H33 | 1.091178 |
| C12 | C15 | 1.327687 |
| C13 | H35 | 1.098428 |
| C13 | H34 | 1.091772 |
| C14 | H37 | 1.091638 |
| C14 | H36 | 1.098788 |
| C15 | C18 | 1.468754 |
| C15 | C16 | 1.483290 |
| C17 | H40 | 1.087145 |
| C17 | H39 | 1.089616 |
| C17 | H38 | 1.091142 |
| C18 | C20 | 1.399608 |
| C18 | C19 | 1.400825 |
| C19 | C23 | 1.388374 |
| C19 | C25 | 1.498349 |
| C20 | C26 | 1.501892 |
| C20 | C24 | 1.390700 |
| C22 | H42 | 1.094537 |
| C22 | H41 | 1.090112 |
| C22 | H43 | 1.094485 |
| C23 | C27 | 1.383365 |
| C23 | H44 | 1.081921 |
| C24 | C27 | 1.381178 |
| C24 | H45 | 1.082011 |
| C25 | H46 | 1.090173 |
| C25 | H47 | 1.089777 |
| C25 | H48 | 1.089012 |
| C26 | H51 | 1.089641 |
| C26 | H49 | 1.089060 |
| C26 | H50 | 1.091011 |
| C28 | C29 | 1.512694 |
| C28 | H53 | 1.091150 |
| C28 | H52 | 1.088670 |
| C29 | H55 | 1.089414 |
| C29 | H54 | 1.089034 |
| C29 | H56 | 1.090319 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43592138 | Eh |
| Nuclear Repulsion | 3205.55764386 | Eh |
| Electronic Energy | -4967.99356525 | Eh |
| One Electron Energy | -8786.84641315 | Eh |
| Two Electron Energy | 3818.85284790 | Eh |
| Potential Energy | -3518.68038886 | Eh |
| Kinetic Energy | 1756.24446747 | Eh |
| Virial Ratio | 2.00352539 | |
| Dispersion correction | -0.036489957 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.00958 | 33.80374 | -1.20584 |
| y | -7.33119 | 5.62196 | -1.70923 |
| z | -1.19821 | 1.39688 | 0.19868 |
| μ [Debye] | 5.34079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.43592138 | Eh |
| Final Single Point Energy | -1762.47241134 | |
| Nuclear Repulsion | 3205.55764386 | Eh |
| Dispersion correction | -0.036489957 | Eh |
Report data
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