GENERAL INFO
| Title: | Spiropidion_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346921 |
| 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 | 1.733667 |
| O2 | C21 | 1.349797 |
| O2 | C12 | 1.355111 |
| O3 | C22 | 1.409323 |
| O3 | N8 | 1.410235 |
| O4 | C16 | 1.220982 |
| O5 | C28 | 1.443712 |
| O5 | C21 | 1.305505 |
| O6 | C21 | 1.196698 |
| N7 | C16 | 1.353277 |
| N7 | C17 | 1.439245 |
| N7 | C9 | 1.457271 |
| N8 | C13 | 1.452436 |
| N8 | C14 | 1.452980 |
| C9 | C12 | 1.501827 |
| C9 | C11 | 1.537137 |
| C9 | C10 | 1.539121 |
| C10 | H31 | 1.091685 |
| C10 | H30 | 1.092557 |
| C10 | C13 | 1.521689 |
| C11 | H32 | 1.091637 |
| C11 | H33 | 1.092636 |
| C11 | C14 | 1.521043 |
| C12 | C15 | 1.330091 |
| C13 | H34 | 1.097963 |
| C13 | H35 | 1.091709 |
| C14 | H36 | 1.091771 |
| C14 | H37 | 1.097547 |
| C15 | C18 | 1.469100 |
| C15 | C16 | 1.478407 |
| C17 | H38 | 1.087131 |
| C17 | H39 | 1.089591 |
| C17 | H40 | 1.091708 |
| C18 | C19 | 1.401342 |
| C18 | C20 | 1.402260 |
| C19 | C23 | 1.391813 |
| C19 | C25 | 1.500843 |
| C20 | C24 | 1.389973 |
| C20 | C26 | 1.499295 |
| C22 | H43 | 1.094542 |
| C22 | H42 | 1.090855 |
| C22 | H41 | 1.094388 |
| C23 | C27 | 1.381951 |
| C23 | H44 | 1.082514 |
| C24 | H45 | 1.082467 |
| C24 | C27 | 1.383442 |
| C25 | H48 | 1.089993 |
| C25 | H47 | 1.089233 |
| C25 | H46 | 1.091542 |
| C26 | H49 | 1.091094 |
| C26 | H51 | 1.090156 |
| C26 | H50 | 1.089166 |
| C28 | C29 | 1.509924 |
| C28 | H52 | 1.090720 |
| C28 | H53 | 1.088016 |
| C29 | H54 | 1.090048 |
| C29 | H55 | 1.090652 |
| C29 | H56 | 1.090186 |
Solvation input
| CPCM Dielectric | -0.03799481Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.46708818 | Eh |
| Nuclear Repulsion | 3235.63141737 | Eh |
| Electronic Energy | -4998.09850555 | Eh |
| One Electron Energy | -8847.73415375 | Eh |
| Two Electron Energy | 3849.63564820 | Eh |
| Potential Energy | -3518.64045861 | Eh |
| Kinetic Energy | 1756.17337043 | Eh |
| Virial Ratio | 2.00358377 | |
| Dispersion correction | -0.036614906 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.07382 | 32.75642 | -2.31740 |
| y | -6.05953 | 4.35799 | -1.70154 |
| z | 0.05242 | -0.74940 | -0.69698 |
| μ [Debye] | 7.51933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46708818 | Eh |
| Final Single Point Energy | -1762.50370309 | |
| CPCM Dielectric | -0.03799481 | Eh |
| Nuclear Repulsion | 3235.63141737 | Eh |
| Dispersion correction | -0.036614906 | Eh |
Report data
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