GENERAL INFO
| Title: | spiroxamine_CONF213_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254024 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.420331 |
| O1 | C11 | 1.409921 |
| O2 | C12 | 1.405456 |
| O2 | C5 | 1.403165 |
| N3 | C18 | 1.456391 |
| N3 | C17 | 1.452336 |
| N3 | C16 | 1.450757 |
| C4 | C8 | 1.552150 |
| C4 | C6 | 1.532490 |
| C4 | C7 | 1.531965 |
| C4 | H22 | 1.100947 |
| C5 | C10 | 1.525521 |
| C5 | C9 | 1.519163 |
| C6 | C9 | 1.525283 |
| C6 | H24 | 1.093467 |
| C6 | H23 | 1.091395 |
| C7 | C10 | 1.525795 |
| C7 | H25 | 1.093768 |
| C7 | H26 | 1.091195 |
| C8 | C15 | 1.532546 |
| C8 | C14 | 1.532516 |
| C8 | C13 | 1.530680 |
| C9 | H28 | 1.094363 |
| C9 | H27 | 1.092598 |
| C10 | H29 | 1.094560 |
| C10 | H30 | 1.093472 |
| C11 | C12 | 1.523771 |
| C11 | C16 | 1.521819 |
| C11 | H31 | 1.100563 |
| C12 | H32 | 1.096356 |
| C12 | H33 | 1.091122 |
| C13 | H34 | 1.091992 |
| C13 | H35 | 1.091144 |
| C13 | H36 | 1.090658 |
| C14 | H39 | 1.092510 |
| C14 | H38 | 1.091886 |
| C14 | H37 | 1.090166 |
| C15 | H42 | 1.092644 |
| C15 | H41 | 1.091833 |
| C15 | H40 | 1.090210 |
| C16 | H43 | 1.100058 |
| C16 | H44 | 1.094271 |
| C17 | C19 | 1.522160 |
| C17 | H45 | 1.104525 |
| C17 | H46 | 1.091753 |
| C18 | C20 | 1.519530 |
| C18 | H47 | 1.103826 |
| C18 | H48 | 1.088791 |
| C19 | C21 | 1.521503 |
| C19 | H49 | 1.094140 |
| C19 | H50 | 1.092727 |
| C20 | H53 | 1.090413 |
| C20 | H52 | 1.090232 |
| C20 | H51 | 1.089464 |
| C21 | H55 | 1.091341 |
| C21 | H56 | 1.091291 |
| C21 | H54 | 1.089668 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29638659 | Eh |
| Nuclear Repulsion | 1940.35012962 | Eh |
| Electronic Energy | -2852.64651620 | Eh |
| One Electron Energy | -5093.82337952 | Eh |
| Two Electron Energy | 2241.17686332 | Eh |
| Potential Energy | -1820.13152753 | Eh |
| Kinetic Energy | 907.83514095 | Eh |
| Virial Ratio | 2.00491416 | |
| Dispersion correction | -0.031031003 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.12268 | -2.63577 | -0.51309 |
| y | -14.50824 | 14.21975 | -0.28849 |
| z | 0.97002 | -1.10375 | -0.13373 |
| μ [Debye] | 1.53431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29638659 | Eh |
| Nuclear Repulsion | 1940.35012962 | Eh |
| Dispersion correction | -0.031031003 | Eh |
Report data
This HTML file
