GENERAL INFO
| Title: | spiroxamine_CONF263_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434097 |
| 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 | 1.409575 |
| O1 | C5 | 1.406823 |
| O2 | C12 | 1.405194 |
| O2 | C5 | 1.414230 |
| N3 | C18 | 1.451304 |
| N3 | C17 | 1.455753 |
| N3 | C16 | 1.445328 |
| C4 | H22 | 1.100982 |
| C4 | C6 | 1.532573 |
| C4 | C7 | 1.532095 |
| C4 | C8 | 1.552707 |
| C5 | C10 | 1.519323 |
| C5 | C9 | 1.524338 |
| C6 | H23 | 1.091133 |
| C6 | C9 | 1.526348 |
| C6 | H24 | 1.093888 |
| C7 | H25 | 1.093380 |
| C7 | C10 | 1.525622 |
| C7 | H26 | 1.091251 |
| C8 | C15 | 1.530644 |
| C8 | C14 | 1.532586 |
| C8 | C13 | 1.532556 |
| C9 | H27 | 1.093881 |
| C9 | H28 | 1.094290 |
| C10 | H29 | 1.093939 |
| C10 | H30 | 1.092933 |
| C11 | H31 | 1.099375 |
| C11 | C12 | 1.524125 |
| C11 | C16 | 1.517562 |
| C12 | H32 | 1.099136 |
| C12 | H33 | 1.092424 |
| C13 | H36 | 1.092579 |
| C13 | H34 | 1.091798 |
| C13 | H35 | 1.090173 |
| C14 | H37 | 1.090217 |
| C14 | H39 | 1.091825 |
| C14 | H38 | 1.092447 |
| C15 | H40 | 1.090919 |
| C15 | H42 | 1.091926 |
| C15 | H41 | 1.091261 |
| C16 | H44 | 1.103083 |
| C16 | H43 | 1.093356 |
| C17 | H46 | 1.103013 |
| C17 | H45 | 1.088840 |
| C17 | C19 | 1.522632 |
| C18 | H48 | 1.103301 |
| C18 | H47 | 1.091767 |
| C18 | C20 | 1.520045 |
| C19 | C21 | 1.522032 |
| C19 | H49 | 1.092561 |
| C19 | H50 | 1.094075 |
| C20 | H52 | 1.090140 |
| C20 | H53 | 1.090619 |
| C20 | H51 | 1.089337 |
| C21 | H54 | 1.089984 |
| C21 | H55 | 1.091538 |
| C21 | H56 | 1.091759 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29603616 | Eh |
| Nuclear Repulsion | 1930.51511605 | Eh |
| Electronic Energy | -2842.81115221 | Eh |
| One Electron Energy | -5074.06500648 | Eh |
| Two Electron Energy | 2231.25385427 | Eh |
| Potential Energy | -1820.13415041 | Eh |
| Kinetic Energy | 907.83811425 | Eh |
| Virial Ratio | 2.00491048 | |
| Dispersion correction | -0.029786769 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.14838 | -3.51458 | -0.36620 |
| y | -17.22714 | 17.11343 | -0.11371 |
| z | -0.56828 | 0.62059 | 0.05231 |
| μ [Debye] | 0.98369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29603616 | Eh |
| Final Single Point Energy | -912.32582293 | |
| Nuclear Repulsion | 1930.51511605 | Eh |
| Dispersion correction | -0.029786769 | Eh |
Report data
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