GENERAL INFO
| Title: | spiroxamine_CONF166_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434131 |
| 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 | C5 | 1.417857 |
| O1 | C11 | 1.414715 |
| O2 | C5 | 1.404592 |
| O2 | C12 | 1.401730 |
| N3 | C17 | 1.448720 |
| N3 | C18 | 1.452784 |
| N3 | C16 | 1.444330 |
| C4 | C7 | 1.531637 |
| C4 | H22 | 1.101006 |
| C4 | C6 | 1.532695 |
| C4 | C8 | 1.551786 |
| C5 | C9 | 1.518343 |
| C5 | C10 | 1.527596 |
| C6 | C9 | 1.526190 |
| C6 | H23 | 1.091274 |
| C6 | H24 | 1.093369 |
| C7 | C10 | 1.525349 |
| C7 | H25 | 1.093583 |
| C7 | H26 | 1.091044 |
| C8 | C13 | 1.530626 |
| C8 | C14 | 1.533137 |
| C8 | C15 | 1.533071 |
| C9 | H28 | 1.094442 |
| C9 | H27 | 1.092448 |
| C10 | H29 | 1.094412 |
| C10 | H30 | 1.094210 |
| C11 | H31 | 1.098433 |
| C11 | C16 | 1.527886 |
| C11 | C12 | 1.526541 |
| C12 | H32 | 1.100780 |
| C12 | H33 | 1.090809 |
| C13 | H35 | 1.091213 |
| C13 | H34 | 1.091938 |
| C13 | H36 | 1.090719 |
| C14 | H39 | 1.091746 |
| C14 | H37 | 1.092462 |
| C14 | H38 | 1.090118 |
| C15 | H42 | 1.092547 |
| C15 | H41 | 1.091814 |
| C15 | H40 | 1.090148 |
| C16 | H44 | 1.093930 |
| C16 | H43 | 1.094956 |
| C17 | H46 | 1.093868 |
| C17 | C19 | 1.525782 |
| C17 | H45 | 1.103325 |
| C18 | C20 | 1.518386 |
| C18 | H47 | 1.093319 |
| C18 | H48 | 1.100207 |
| C19 | H50 | 1.093738 |
| C19 | H49 | 1.093156 |
| C19 | C21 | 1.521242 |
| C20 | H53 | 1.088872 |
| C20 | H51 | 1.090395 |
| C20 | H52 | 1.090448 |
| C21 | H55 | 1.088998 |
| C21 | H54 | 1.090168 |
| C21 | H56 | 1.091312 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29456657 | Eh |
| Nuclear Repulsion | 1927.14969845 | Eh |
| Electronic Energy | -2839.44426502 | Eh |
| One Electron Energy | -5067.27613847 | Eh |
| Two Electron Energy | 2227.83187344 | Eh |
| Potential Energy | -1820.11982000 | Eh |
| Kinetic Energy | 907.82525343 | Eh |
| Virial Ratio | 2.00492310 | |
| Dispersion correction | -0.030491534 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.59886 | -3.75504 | -0.15618 |
| y | -13.41021 | 13.40270 | -0.00751 |
| z | -1.12726 | 1.15230 | 0.02504 |
| μ [Debye] | 0.40250 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29456657 | Eh |
| Final Single Point Energy | -912.32505811 | |
| Nuclear Repulsion | 1927.14969845 | Eh |
| Dispersion correction | -0.030491534 | Eh |
Report data
This HTML file
