GENERAL INFO
| Title: | Spiropidion_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346909 |
| 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 | 1.734135 |
| O2 | C21 | 1.347668 |
| O2 | C12 | 1.353889 |
| O3 | N8 | 1.409733 |
| O3 | C22 | 1.409263 |
| O4 | C16 | 1.221221 |
| O5 | C21 | 1.305724 |
| O5 | C28 | 1.444131 |
| O6 | C21 | 1.196625 |
| N7 | C9 | 1.457059 |
| N7 | C17 | 1.439856 |
| N7 | C16 | 1.351940 |
| N8 | C14 | 1.452241 |
| N8 | C13 | 1.453164 |
| C9 | C11 | 1.539735 |
| C9 | C10 | 1.537489 |
| C9 | C12 | 1.503250 |
| C10 | H31 | 1.091690 |
| C10 | H30 | 1.092880 |
| C10 | C13 | 1.521103 |
| C11 | H33 | 1.092313 |
| C11 | H32 | 1.091773 |
| C11 | C14 | 1.521499 |
| C12 | C15 | 1.330725 |
| C13 | H34 | 1.097608 |
| C13 | H35 | 1.091919 |
| C14 | H36 | 1.091743 |
| C14 | H37 | 1.098185 |
| C15 | C18 | 1.469138 |
| C15 | C16 | 1.479892 |
| C17 | H38 | 1.087469 |
| C17 | H40 | 1.089098 |
| C17 | H39 | 1.092061 |
| C18 | C20 | 1.401460 |
| C18 | C19 | 1.402064 |
| C19 | C23 | 1.390158 |
| C19 | C25 | 1.499583 |
| C20 | C24 | 1.391522 |
| C20 | C26 | 1.500493 |
| C22 | H42 | 1.090904 |
| C22 | H43 | 1.094248 |
| C22 | H41 | 1.094536 |
| C23 | C27 | 1.382852 |
| C23 | H44 | 1.082480 |
| C24 | C27 | 1.382098 |
| C24 | H45 | 1.082444 |
| C25 | H48 | 1.091223 |
| C25 | H46 | 1.089830 |
| C25 | H47 | 1.089283 |
| C26 | H51 | 1.091342 |
| C26 | H50 | 1.089281 |
| C26 | H49 | 1.090191 |
| C28 | C29 | 1.505469 |
| C28 | H53 | 1.091378 |
| C28 | H52 | 1.091269 |
| C29 | H54 | 1.090150 |
| C29 | H55 | 1.090139 |
| C29 | H56 | 1.089948 |
Solvation input
| CPCM Dielectric | -0.03965355Eh |
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 | -1762.46828896 | Eh |
| Nuclear Repulsion | 3197.16627229 | Eh |
| Electronic Energy | -4959.63456125 | Eh |
| One Electron Energy | -8770.80729534 | Eh |
| Two Electron Energy | 3811.17273409 | Eh |
| Potential Energy | -3518.63441569 | Eh |
| Kinetic Energy | 1756.16612673 | Eh |
| Virial Ratio | 2.00358859 | |
| Dispersion correction | -0.034247694 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.48466 | 35.95551 | -2.52915 |
| y | -11.67957 | 9.58504 | -2.09453 |
| z | -0.72758 | 0.99273 | 0.26514 |
| μ [Debye] | 8.37403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46828896 | Eh |
| Final Single Point Energy | -1762.50253665 | |
| CPCM Dielectric | -0.03965355 | Eh |
| Nuclear Repulsion | 3197.16627229 | Eh |
| Dispersion correction | -0.034247694 | Eh |
Report data
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