GENERAL INFO
| Title: | Spiropidion_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346929 |
| 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 | 1.730374 |
| O2 | C12 | 1.359423 |
| O2 | C21 | 1.351773 |
| O3 | N8 | 1.412523 |
| O3 | C22 | 1.404355 |
| O4 | C16 | 1.209579 |
| O5 | C21 | 1.311849 |
| O5 | C28 | 1.435691 |
| O6 | C21 | 1.192486 |
| N7 | C16 | 1.365629 |
| N7 | C17 | 1.435470 |
| N7 | C9 | 1.454149 |
| N8 | C14 | 1.452813 |
| N8 | C13 | 1.451585 |
| C9 | C10 | 1.540475 |
| C9 | C12 | 1.503776 |
| C9 | C11 | 1.539319 |
| C10 | H30 | 1.091888 |
| C10 | C13 | 1.529009 |
| C10 | H31 | 1.092236 |
| C11 | H32 | 1.092574 |
| C11 | H33 | 1.091707 |
| C11 | C14 | 1.528307 |
| C12 | C15 | 1.328608 |
| C13 | H34 | 1.091143 |
| C13 | H35 | 1.091186 |
| C14 | H36 | 1.091697 |
| C14 | H37 | 1.091365 |
| C15 | C18 | 1.468683 |
| C15 | C16 | 1.485182 |
| C17 | H40 | 1.086772 |
| C17 | H38 | 1.091240 |
| C17 | H39 | 1.091965 |
| C18 | C19 | 1.399492 |
| C18 | C20 | 1.400873 |
| C19 | C23 | 1.390603 |
| C19 | C25 | 1.502651 |
| C20 | C26 | 1.499014 |
| C20 | C24 | 1.388106 |
| C22 | H43 | 1.090330 |
| C22 | H42 | 1.094625 |
| C22 | H41 | 1.094125 |
| C23 | C27 | 1.381436 |
| C23 | H44 | 1.081961 |
| C24 | H45 | 1.081857 |
| C24 | C27 | 1.383055 |
| C25 | H48 | 1.088934 |
| C25 | H46 | 1.089724 |
| C25 | H47 | 1.091029 |
| C26 | H49 | 1.088945 |
| C26 | H51 | 1.089936 |
| C26 | H50 | 1.089563 |
| C28 | H52 | 1.088570 |
| C28 | H53 | 1.090844 |
| C28 | C29 | 1.512312 |
| C29 | H56 | 1.089418 |
| C29 | H55 | 1.088230 |
| C29 | H54 | 1.090079 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43686113 | Eh |
| Nuclear Repulsion | 3223.14697705 | Eh |
| Electronic Energy | -4985.58383818 | Eh |
| One Electron Energy | -8822.29377786 | Eh |
| Two Electron Energy | 3836.70993968 | Eh |
| Potential Energy | -3518.67621254 | Eh |
| Kinetic Energy | 1756.23935141 | Eh |
| Virial Ratio | 2.00352885 | |
| Dispersion correction | -0.035443701 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.71748 | 37.15899 | -1.55849 |
| y | -12.50245 | 10.70702 | -1.79543 |
| z | 1.16141 | -1.66116 | -0.49975 |
| μ [Debye] | 6.17516 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.43686113 | Eh |
| Final Single Point Energy | -1762.47230483 | |
| Nuclear Repulsion | 3223.14697705 | Eh |
| Dispersion correction | -0.035443701 | Eh |
Report data
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