GENERAL INFO
| Title: | Spiropidion_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346919 |
| 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 | 1.734337 |
| O2 | C12 | 1.355026 |
| O2 | C21 | 1.348108 |
| O3 | N8 | 1.415577 |
| O3 | C22 | 1.408555 |
| O4 | C16 | 1.221450 |
| O5 | C28 | 1.443788 |
| O5 | C21 | 1.305808 |
| O6 | C21 | 1.196494 |
| N7 | C16 | 1.351993 |
| N7 | C9 | 1.457823 |
| N7 | C17 | 1.439503 |
| N8 | C13 | 1.454024 |
| N8 | C14 | 1.453443 |
| C9 | C11 | 1.540516 |
| C9 | C10 | 1.538459 |
| C9 | C12 | 1.502934 |
| C10 | H30 | 1.092368 |
| C10 | H31 | 1.092504 |
| C10 | C13 | 1.527187 |
| C11 | H32 | 1.092517 |
| C11 | H33 | 1.091967 |
| C11 | C14 | 1.528008 |
| C12 | C15 | 1.330718 |
| C13 | H34 | 1.091094 |
| C13 | H35 | 1.091551 |
| C14 | H36 | 1.091440 |
| C14 | H37 | 1.091399 |
| C15 | C18 | 1.469287 |
| C15 | C16 | 1.479962 |
| C17 | H39 | 1.091620 |
| C17 | H40 | 1.088709 |
| C17 | H38 | 1.087111 |
| C18 | C20 | 1.401594 |
| C18 | C19 | 1.402145 |
| C19 | C23 | 1.390105 |
| C19 | C25 | 1.499300 |
| C20 | C26 | 1.500607 |
| C20 | C24 | 1.391576 |
| C22 | H42 | 1.090944 |
| C22 | H41 | 1.094355 |
| C22 | H43 | 1.094629 |
| C23 | C27 | 1.382956 |
| C23 | H44 | 1.082499 |
| C24 | C27 | 1.381983 |
| C24 | H45 | 1.082429 |
| C25 | H47 | 1.091011 |
| C25 | H48 | 1.089640 |
| C25 | H46 | 1.089085 |
| C26 | H50 | 1.090002 |
| C26 | H49 | 1.091440 |
| C26 | H51 | 1.089300 |
| C28 | H53 | 1.091375 |
| C28 | H52 | 1.091136 |
| C28 | C29 | 1.505319 |
| C29 | H55 | 1.089999 |
| C29 | H56 | 1.090027 |
| C29 | H54 | 1.089852 |
Solvation input
| CPCM Dielectric | -0.03859212Eh |
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 | -1762.46712096 | Eh |
| Nuclear Repulsion | 3205.05818361 | Eh |
| Electronic Energy | -4967.52530457 | Eh |
| One Electron Energy | -8786.66825907 | Eh |
| Two Electron Energy | 3819.14295449 | Eh |
| Potential Energy | -3518.63102063 | Eh |
| Kinetic Energy | 1756.16389967 | Eh |
| Virial Ratio | 2.00358920 | |
| Dispersion correction | -0.034780459 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.68951 | 35.44287 | -2.24664 |
| y | -13.55025 | 10.78311 | -2.76715 |
| z | -0.55664 | 0.85620 | 0.29956 |
| μ [Debye] | 9.09176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46712096 | Eh |
| Final Single Point Energy | -1762.50190142 | |
| CPCM Dielectric | -0.03859212 | Eh |
| Nuclear Repulsion | 3205.05818361 | Eh |
| Dispersion correction | -0.034780459 | Eh |
Report data
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