GENERAL INFO
| Title: | Spiropidion_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346898 |
| 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 | 1.733900 |
| O2 | C12 | 1.356248 |
| O2 | C21 | 1.347070 |
| O3 | C22 | 1.411435 |
| O3 | N8 | 1.414408 |
| O4 | C16 | 1.225504 |
| O5 | C28 | 1.445006 |
| O5 | C21 | 1.306285 |
| O6 | C21 | 1.198734 |
| N7 | C16 | 1.348760 |
| N7 | C17 | 1.442143 |
| N7 | C9 | 1.459065 |
| N8 | C13 | 1.454259 |
| N8 | C14 | 1.454117 |
| C9 | C12 | 1.502917 |
| C9 | C11 | 1.538868 |
| C9 | C10 | 1.539105 |
| C10 | H31 | 1.091329 |
| C10 | H30 | 1.092188 |
| C10 | C13 | 1.520823 |
| C11 | H32 | 1.091591 |
| C11 | H33 | 1.092254 |
| C11 | C14 | 1.520073 |
| C12 | C15 | 1.330300 |
| C13 | H34 | 1.097464 |
| C13 | H35 | 1.091311 |
| C14 | H36 | 1.091150 |
| C14 | H37 | 1.097190 |
| C15 | C18 | 1.468420 |
| C15 | C16 | 1.477539 |
| C17 | H40 | 1.087864 |
| C17 | H38 | 1.088019 |
| C17 | H39 | 1.091649 |
| C18 | C19 | 1.401147 |
| C18 | C20 | 1.401710 |
| C19 | C25 | 1.500437 |
| C19 | C23 | 1.391583 |
| C20 | C26 | 1.499977 |
| C20 | C24 | 1.390173 |
| C22 | H42 | 1.093646 |
| C22 | H41 | 1.090255 |
| C22 | H43 | 1.093691 |
| C23 | C27 | 1.382581 |
| C23 | H44 | 1.082312 |
| C24 | C27 | 1.383064 |
| C24 | H45 | 1.082353 |
| C25 | H46 | 1.089996 |
| C25 | H48 | 1.088875 |
| C25 | H47 | 1.091301 |
| C26 | H51 | 1.088963 |
| C26 | H50 | 1.091123 |
| C26 | H49 | 1.089449 |
| C28 | H53 | 1.090113 |
| C28 | C29 | 1.507894 |
| C28 | H52 | 1.087537 |
| C29 | H56 | 1.089425 |
| C29 | H55 | 1.090255 |
| C29 | H54 | 1.089693 |
Solvation input
| CPCM Dielectric | -0.04958899Eh |
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 | -1762.45887022 | Eh |
| Nuclear Repulsion | 3201.76846594 | Eh |
| Electronic Energy | -4964.22733616 | Eh |
| One Electron Energy | -8780.16428073 | Eh |
| Two Electron Energy | 3815.93694457 | Eh |
| Potential Energy | -3518.61503411 | Eh |
| Kinetic Energy | 1756.15616389 | Eh |
| Virial Ratio | 2.00358892 | |
| Dispersion correction | -0.034558214 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.53207 | 37.76709 | -2.76499 |
| y | -12.41284 | 10.19116 | -2.22168 |
| z | 2.33857 | -2.98314 | -0.64457 |
| μ [Debye] | 9.16334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.45887022 | Eh |
| Final Single Point Energy | -1762.49342843 | |
| CPCM Dielectric | -0.04958899 | Eh |
| Nuclear Repulsion | 3201.76846594 | Eh |
| Dispersion correction | -0.034558214 | Eh |
Report data
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