GENERAL INFO
| Title: | Spiropidion_CONF15_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346935 |
| 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 | 1.730190 |
| O2 | C12 | 1.359400 |
| O2 | C21 | 1.351450 |
| O3 | N8 | 1.412182 |
| O3 | C22 | 1.404089 |
| O4 | C16 | 1.209618 |
| O5 | C28 | 1.435235 |
| O5 | C21 | 1.312159 |
| O6 | C21 | 1.192254 |
| N7 | C16 | 1.365261 |
| N7 | C17 | 1.435628 |
| N7 | C9 | 1.453811 |
| N8 | C14 | 1.452405 |
| N8 | C13 | 1.451807 |
| C9 | C10 | 1.540466 |
| C9 | C12 | 1.503909 |
| C9 | C11 | 1.539370 |
| C10 | H30 | 1.092018 |
| C10 | C13 | 1.528922 |
| C10 | H31 | 1.092316 |
| C11 | H32 | 1.092810 |
| C11 | H33 | 1.091978 |
| C11 | C14 | 1.528455 |
| C12 | C15 | 1.328715 |
| C13 | H34 | 1.091100 |
| C13 | H35 | 1.091356 |
| C14 | H36 | 1.091597 |
| C14 | H37 | 1.091371 |
| C15 | C18 | 1.468661 |
| C15 | C16 | 1.485471 |
| C17 | H39 | 1.086857 |
| C17 | H40 | 1.090998 |
| C17 | H38 | 1.092162 |
| C18 | C19 | 1.399551 |
| C18 | C20 | 1.400904 |
| C19 | C23 | 1.390532 |
| C19 | C25 | 1.502509 |
| C20 | C24 | 1.388230 |
| C20 | C26 | 1.499021 |
| C22 | H43 | 1.094457 |
| C22 | H41 | 1.090292 |
| C22 | H42 | 1.094309 |
| C23 | C27 | 1.381452 |
| C23 | H44 | 1.081943 |
| C24 | H45 | 1.081864 |
| C24 | C27 | 1.382908 |
| C25 | H47 | 1.088967 |
| C25 | H48 | 1.089761 |
| C25 | H46 | 1.091011 |
| C26 | H51 | 1.089993 |
| C26 | H50 | 1.089615 |
| C26 | H49 | 1.088953 |
| C28 | H52 | 1.091814 |
| C28 | H53 | 1.092200 |
| C28 | C29 | 1.509086 |
| C29 | H54 | 1.089473 |
| C29 | H56 | 1.089399 |
| C29 | H55 | 1.089466 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43739913 | Eh |
| Nuclear Repulsion | 3214.00158310 | Eh |
| Electronic Energy | -4976.43898223 | Eh |
| One Electron Energy | -8803.98200819 | Eh |
| Two Electron Energy | 3827.54302596 | Eh |
| Potential Energy | -3518.67210448 | Eh |
| Kinetic Energy | 1756.23470535 | Eh |
| Virial Ratio | 2.00353181 | |
| Dispersion correction | -0.035023871 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.75229 | 35.21716 | -1.53513 |
| y | -11.93616 | 10.14385 | -1.79230 |
| z | -1.92114 | 1.41963 | -0.50151 |
| μ [Debye] | 6.13226 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.43739913 | Eh |
| Final Single Point Energy | -1762.472423 | |
| Nuclear Repulsion | 3214.0015831 | Eh |
| Dispersion correction | -0.035023871 | Eh |
Report data
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