GENERAL INFO
| Title: | spiroxamine_CONF55_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434032 |
| 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 | 1.411465 |
| O1 | C5 | 1.417127 |
| O2 | C12 | 1.405640 |
| O2 | C5 | 1.401345 |
| N3 | C16 | 1.448095 |
| N3 | C17 | 1.453272 |
| N3 | C18 | 1.452748 |
| C4 | H22 | 1.101009 |
| C4 | C6 | 1.532813 |
| C4 | C7 | 1.532310 |
| C4 | C8 | 1.551838 |
| C5 | C9 | 1.517697 |
| C5 | C10 | 1.528701 |
| C6 | H23 | 1.091178 |
| C6 | H24 | 1.093242 |
| C6 | C9 | 1.526928 |
| C7 | H25 | 1.093274 |
| C7 | H26 | 1.091283 |
| C7 | C10 | 1.525255 |
| C8 | C14 | 1.531112 |
| C8 | C13 | 1.532846 |
| C8 | C15 | 1.532403 |
| C9 | H28 | 1.094209 |
| C9 | H27 | 1.092385 |
| C10 | H30 | 1.094290 |
| C10 | H29 | 1.094570 |
| C11 | C12 | 1.530486 |
| C11 | H31 | 1.097254 |
| C11 | C16 | 1.519942 |
| C12 | H32 | 1.098388 |
| C12 | H33 | 1.090052 |
| C13 | H35 | 1.092518 |
| C13 | H34 | 1.091859 |
| C13 | H36 | 1.090094 |
| C14 | H39 | 1.090817 |
| C14 | H37 | 1.090498 |
| C14 | H38 | 1.092011 |
| C15 | H40 | 1.092608 |
| C15 | H42 | 1.090174 |
| C15 | H41 | 1.091907 |
| C16 | H43 | 1.092938 |
| C16 | H44 | 1.101816 |
| C17 | H46 | 1.101820 |
| C17 | H45 | 1.094169 |
| C17 | C19 | 1.525550 |
| C18 | H48 | 1.092974 |
| C18 | C20 | 1.527569 |
| C18 | H47 | 1.092871 |
| C19 | H49 | 1.093739 |
| C19 | C21 | 1.520432 |
| C19 | H50 | 1.093343 |
| C20 | H51 | 1.090437 |
| C20 | H52 | 1.090569 |
| C20 | H53 | 1.090820 |
| C21 | H55 | 1.089045 |
| C21 | H56 | 1.090045 |
| C21 | H54 | 1.091578 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29514101 | Eh |
| Nuclear Repulsion | 1899.28488519 | Eh |
| Electronic Energy | -2811.58002619 | Eh |
| One Electron Energy | -5011.53591469 | Eh |
| Two Electron Energy | 2199.95588849 | Eh |
| Potential Energy | -1820.13115509 | Eh |
| Kinetic Energy | 907.83601408 | Eh |
| Virial Ratio | 2.00491182 | |
| Dispersion correction | -0.029398334 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.37641 | -2.83233 | -0.45591 |
| y | -11.62229 | 11.20622 | -0.41608 |
| z | -2.16583 | 2.01347 | -0.15235 |
| μ [Debye] | 1.61597 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29514101 | Eh |
| Final Single Point Energy | -912.32453934 | |
| Nuclear Repulsion | 1899.28488519 | Eh |
| Dispersion correction | -0.029398334 | Eh |
Report data
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