GENERAL INFO
| Title: | Spiropidion_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346899 |
| 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 | 1.733899 |
| O2 | C21 | 1.343055 |
| O2 | C12 | 1.354720 |
| O3 | N8 | 1.418895 |
| O3 | C22 | 1.409777 |
| O4 | C16 | 1.226226 |
| O5 | C28 | 1.449801 |
| O5 | C21 | 1.304089 |
| O6 | C21 | 1.199498 |
| N7 | C16 | 1.347351 |
| N7 | C17 | 1.442552 |
| N7 | C9 | 1.459146 |
| N8 | C14 | 1.455561 |
| N8 | C13 | 1.454369 |
| C9 | C12 | 1.503656 |
| C9 | C11 | 1.539406 |
| C9 | C10 | 1.538594 |
| C10 | H31 | 1.092057 |
| C10 | C13 | 1.526967 |
| C10 | H30 | 1.092173 |
| C11 | C14 | 1.525566 |
| C11 | H32 | 1.092462 |
| C11 | H33 | 1.092103 |
| C12 | C15 | 1.331864 |
| C13 | H35 | 1.090849 |
| C13 | H34 | 1.090539 |
| C14 | H36 | 1.091132 |
| C14 | H37 | 1.090098 |
| C15 | C18 | 1.467746 |
| C15 | C16 | 1.478842 |
| C17 | H39 | 1.090842 |
| C17 | H40 | 1.087355 |
| C17 | H38 | 1.086772 |
| C18 | C20 | 1.403340 |
| C18 | C19 | 1.401020 |
| C19 | C23 | 1.392175 |
| C19 | C25 | 1.500080 |
| C20 | C26 | 1.500386 |
| C20 | C24 | 1.389588 |
| C22 | H43 | 1.093642 |
| C22 | H41 | 1.094015 |
| C22 | H42 | 1.090330 |
| C23 | C27 | 1.381834 |
| C23 | H44 | 1.082261 |
| C24 | H45 | 1.082362 |
| C24 | C27 | 1.383283 |
| C25 | H47 | 1.089119 |
| C25 | H48 | 1.089504 |
| C25 | H46 | 1.091563 |
| C26 | H51 | 1.090803 |
| C26 | H49 | 1.088750 |
| C26 | H50 | 1.089782 |
| C28 | H52 | 1.090169 |
| C28 | H53 | 1.089551 |
| C28 | C29 | 1.503230 |
| C29 | H56 | 1.089139 |
| C29 | H55 | 1.088794 |
| C29 | H54 | 1.089874 |
Solvation input
| CPCM Dielectric | -0.04990096Eh |
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 | -1762.45582086 | Eh |
| Nuclear Repulsion | 3243.48242315 | Eh |
| Electronic Energy | -5005.93824400 | Eh |
| One Electron Energy | -8862.53863116 | Eh |
| Two Electron Energy | 3856.60038716 | Eh |
| Potential Energy | -3518.62129401 | Eh |
| Kinetic Energy | 1756.16547316 | Eh |
| Virial Ratio | 2.00358187 | |
| Dispersion correction | -0.037179997 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.14219 | 34.02014 | -2.12206 |
| y | -6.54191 | 4.99442 | -1.54749 |
| z | 9.10241 | -8.17521 | 0.92720 |
| μ [Debye] | 7.07952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.45582086 | Eh |
| Final Single Point Energy | -1762.49300085 | |
| CPCM Dielectric | -0.04990096 | Eh |
| Nuclear Repulsion | 3243.48242315 | Eh |
| Dispersion correction | -0.037179997 | Eh |
Report data
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