GENERAL INFO
| Title: | Spiropidion_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346913 |
| 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 | 1.734208 |
| O2 | C12 | 1.355106 |
| O2 | C21 | 1.345701 |
| O3 | C22 | 1.409156 |
| O3 | N8 | 1.409594 |
| O4 | C16 | 1.221451 |
| O5 | C21 | 1.305337 |
| O5 | C28 | 1.444119 |
| O6 | C21 | 1.196304 |
| N7 | C16 | 1.350446 |
| N7 | C17 | 1.441003 |
| N7 | C9 | 1.456403 |
| N8 | C14 | 1.452600 |
| N8 | C13 | 1.452974 |
| C9 | C12 | 1.503470 |
| C9 | C10 | 1.538141 |
| C9 | C11 | 1.539414 |
| C10 | H31 | 1.091790 |
| C10 | H30 | 1.092785 |
| C10 | C13 | 1.520797 |
| C11 | H32 | 1.091832 |
| C11 | H33 | 1.092675 |
| C11 | C14 | 1.522144 |
| C12 | C15 | 1.330584 |
| C13 | H34 | 1.097600 |
| C13 | H35 | 1.091801 |
| C14 | H36 | 1.091853 |
| C14 | H37 | 1.098142 |
| C15 | C18 | 1.468414 |
| C15 | C16 | 1.479624 |
| C17 | H40 | 1.088778 |
| C17 | H39 | 1.087858 |
| C17 | H38 | 1.092232 |
| C18 | C20 | 1.401199 |
| C18 | C19 | 1.402043 |
| C19 | C23 | 1.390063 |
| C19 | C25 | 1.499780 |
| C20 | C24 | 1.391652 |
| C20 | C26 | 1.500422 |
| C22 | H43 | 1.090871 |
| C22 | H41 | 1.094397 |
| C22 | H42 | 1.094469 |
| C23 | C27 | 1.382857 |
| C23 | H44 | 1.082582 |
| C24 | C27 | 1.382121 |
| C24 | H45 | 1.082380 |
| C25 | H48 | 1.091571 |
| C25 | H46 | 1.089520 |
| C25 | H47 | 1.089421 |
| C26 | H51 | 1.091714 |
| C26 | H49 | 1.090066 |
| C26 | H50 | 1.089273 |
| C28 | H52 | 1.088817 |
| C28 | H53 | 1.090575 |
| C28 | C29 | 1.508557 |
| C29 | H56 | 1.090485 |
| C29 | H55 | 1.090670 |
| C29 | H54 | 1.090838 |
Solvation input
| CPCM Dielectric | -0.04166731Eh |
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 | -1762.46489556 | Eh |
| Nuclear Repulsion | 3232.36529111 | Eh |
| Electronic Energy | -4994.83018667 | Eh |
| One Electron Energy | -8840.22849701 | Eh |
| Two Electron Energy | 3845.39831034 | Eh |
| Potential Energy | -3518.63142697 | Eh |
| Kinetic Energy | 1756.16653141 | Eh |
| Virial Ratio | 2.00358643 | |
| Dispersion correction | -0.036295713 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.93010 | 36.66516 | -2.26494 |
| y | -4.95245 | 4.43873 | -0.51372 |
| z | -12.23084 | 10.70546 | -1.52538 |
| μ [Debye] | 7.06266 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.46489556 | Eh |
| Final Single Point Energy | -1762.50119128 | |
| CPCM Dielectric | -0.04166731 | Eh |
| Nuclear Repulsion | 3232.36529111 | Eh |
| Dispersion correction | -0.036295713 | Eh |
Report data
This HTML file
