GENERAL INFO
| Title: | Spiropidion_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346915 |
| 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 | 1.734280 |
| O2 | C12 | 1.353654 |
| O2 | C21 | 1.347716 |
| O3 | C22 | 1.409279 |
| O3 | N8 | 1.409331 |
| O4 | C16 | 1.221362 |
| O5 | C21 | 1.305732 |
| O5 | C28 | 1.443644 |
| O6 | C21 | 1.196634 |
| N7 | C16 | 1.352053 |
| N7 | C9 | 1.457358 |
| N7 | C17 | 1.439585 |
| N8 | C14 | 1.451964 |
| N8 | C13 | 1.453082 |
| C9 | C12 | 1.502324 |
| C9 | C10 | 1.537289 |
| C9 | C11 | 1.539822 |
| C10 | H31 | 1.091739 |
| C10 | H30 | 1.092877 |
| C10 | C13 | 1.521131 |
| C11 | H33 | 1.092471 |
| C11 | H32 | 1.091782 |
| C11 | C14 | 1.521361 |
| C12 | C15 | 1.330476 |
| C13 | H34 | 1.097590 |
| C13 | H35 | 1.091946 |
| C14 | H36 | 1.091795 |
| C14 | H37 | 1.098505 |
| C15 | C18 | 1.469073 |
| C15 | C16 | 1.479461 |
| C17 | H40 | 1.086977 |
| C17 | H39 | 1.088560 |
| C17 | H38 | 1.091368 |
| C18 | C20 | 1.401419 |
| C18 | C19 | 1.402025 |
| C19 | C23 | 1.390062 |
| C19 | C25 | 1.499561 |
| C20 | C24 | 1.391667 |
| C20 | C26 | 1.500307 |
| C22 | H42 | 1.094213 |
| C22 | H43 | 1.094591 |
| C22 | H41 | 1.090873 |
| C23 | C27 | 1.382930 |
| C23 | H44 | 1.082432 |
| C24 | H45 | 1.082409 |
| C24 | C27 | 1.381855 |
| C25 | H48 | 1.090907 |
| C25 | H46 | 1.089385 |
| C25 | H47 | 1.088974 |
| C26 | H50 | 1.089326 |
| C26 | H51 | 1.091497 |
| C26 | H49 | 1.090001 |
| C28 | H52 | 1.090601 |
| C28 | C29 | 1.508453 |
| C28 | H53 | 1.088024 |
| C29 | H55 | 1.089549 |
| C29 | H56 | 1.090691 |
| C29 | H54 | 1.090130 |
Solvation input
| CPCM Dielectric | -0.03918934Eh |
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 | -1762.46738658 | Eh |
| Nuclear Repulsion | 3207.68283390 | Eh |
| Electronic Energy | -4970.15022047 | Eh |
| One Electron Energy | -8791.88281226 | Eh |
| Two Electron Energy | 3821.73259179 | Eh |
| Potential Energy | -3518.64782185 | Eh |
| Kinetic Energy | 1756.18043528 | Eh |
| Virial Ratio | 2.00357990 | |
| Dispersion correction | -0.034725703 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.20713 | 37.62678 | -2.58036 |
| y | -11.10067 | 8.99371 | -2.10696 |
| z | -4.58303 | 4.81428 | 0.23125 |
| μ [Debye] | 8.48786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46738658 | Eh |
| Final Single Point Energy | -1762.50211228 | |
| CPCM Dielectric | -0.03918934 | Eh |
| Nuclear Repulsion | 3207.6828339 | Eh |
| Dispersion correction | -0.034725703 | Eh |
Report data
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