GENERAL INFO
| Title: | spiroxamine_CONF538_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433743 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.421759 |
| O1 | C5 | 1.422706 |
| O2 | C12 | 1.414074 |
| O2 | C5 | 1.411052 |
| N3 | C16 | 1.455167 |
| N3 | C18 | 1.456968 |
| N3 | C17 | 1.455916 |
| C4 | C7 | 1.532250 |
| C4 | H22 | 1.100159 |
| C4 | C6 | 1.532278 |
| C4 | C8 | 1.551932 |
| C5 | C10 | 1.520252 |
| C5 | C9 | 1.523323 |
| C6 | H23 | 1.090630 |
| C6 | C9 | 1.527487 |
| C6 | H24 | 1.094643 |
| C7 | C10 | 1.524291 |
| C7 | H25 | 1.093526 |
| C7 | H26 | 1.091454 |
| C8 | C14 | 1.531803 |
| C8 | C13 | 1.530596 |
| C8 | C15 | 1.531529 |
| C9 | H28 | 1.094344 |
| C9 | H27 | 1.093968 |
| C10 | H30 | 1.093760 |
| C10 | H29 | 1.094256 |
| C11 | H31 | 1.094019 |
| C11 | C12 | 1.520992 |
| C11 | C16 | 1.521243 |
| C12 | H32 | 1.090941 |
| C12 | H33 | 1.095603 |
| C13 | H34 | 1.091706 |
| C13 | H35 | 1.091830 |
| C13 | H36 | 1.092496 |
| C14 | H38 | 1.090631 |
| C14 | H39 | 1.092268 |
| C14 | H37 | 1.092884 |
| C15 | H40 | 1.092865 |
| C15 | H42 | 1.092260 |
| C15 | H41 | 1.090776 |
| C16 | H43 | 1.100516 |
| C16 | H44 | 1.092642 |
| C17 | H46 | 1.092309 |
| C17 | C19 | 1.523031 |
| C17 | H45 | 1.102150 |
| C18 | H47 | 1.102509 |
| C18 | H48 | 1.092302 |
| C18 | C20 | 1.517891 |
| C19 | H50 | 1.094022 |
| C19 | H49 | 1.093318 |
| C19 | C21 | 1.520811 |
| C20 | H51 | 1.090534 |
| C20 | H53 | 1.090491 |
| C20 | H52 | 1.090661 |
| C21 | H55 | 1.089467 |
| C21 | H56 | 1.092346 |
| C21 | H54 | 1.090983 |
Solvation input
| CPCM Dielectric | -0.02236556Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.30223869 | Eh |
| Nuclear Repulsion | 1949.76665696 | Eh |
| Electronic Energy | -2862.06889565 | Eh |
| One Electron Energy | -5113.78084932 | Eh |
| Two Electron Energy | 2251.71195368 | Eh |
| Potential Energy | -1820.10343864 | Eh |
| Kinetic Energy | 907.80119995 | Eh |
| Virial Ratio | 2.00495818 | |
| Dispersion correction | -0.031167083 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.13838 | -4.85383 | -0.71545 |
| y | -15.80579 | 16.18812 | 0.38233 |
| z | -2.56573 | 2.57329 | 0.00756 |
| μ [Debye] | 2.06201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.30223869 | Eh |
| Final Single Point Energy | -912.33340577 | |
| CPCM Dielectric | -0.02236556 | Eh |
| Nuclear Repulsion | 1949.76665696 | Eh |
| Dispersion correction | -0.031167083 | Eh |
Report data
This HTML file
