GENERAL INFO
| Title: | spiroxamine_CONF139_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254104 |
| 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 | 1.417239 |
| O1 | C11 | 1.411186 |
| O2 | C5 | 1.405098 |
| O2 | C12 | 1.404157 |
| N3 | C18 | 1.452078 |
| N3 | C17 | 1.447209 |
| N3 | C16 | 1.442540 |
| C4 | C8 | 1.552300 |
| C4 | C7 | 1.532555 |
| C4 | C6 | 1.532495 |
| C4 | H22 | 1.101034 |
| C5 | C9 | 1.525297 |
| C5 | C10 | 1.519935 |
| C6 | C9 | 1.526763 |
| C6 | H24 | 1.093327 |
| C6 | H23 | 1.091061 |
| C7 | C10 | 1.524525 |
| C7 | H25 | 1.093274 |
| C7 | H26 | 1.091221 |
| C8 | C14 | 1.532647 |
| C8 | C15 | 1.532260 |
| C8 | C13 | 1.530446 |
| C9 | H28 | 1.094437 |
| C9 | H27 | 1.093886 |
| C10 | H29 | 1.094406 |
| C10 | H30 | 1.092989 |
| C11 | C16 | 1.530329 |
| C11 | C12 | 1.526983 |
| C11 | H31 | 1.095298 |
| C12 | H33 | 1.097776 |
| C12 | H32 | 1.092402 |
| C13 | H34 | 1.091997 |
| C13 | H36 | 1.090922 |
| C13 | H35 | 1.090693 |
| C14 | H39 | 1.092621 |
| C14 | H38 | 1.091708 |
| C14 | H37 | 1.090158 |
| C15 | H41 | 1.092530 |
| C15 | H40 | 1.091863 |
| C15 | H42 | 1.090113 |
| C16 | H43 | 1.096998 |
| C16 | H44 | 1.094634 |
| C17 | C19 | 1.524908 |
| C17 | H45 | 1.102857 |
| C17 | H46 | 1.092812 |
| C18 | C20 | 1.521943 |
| C18 | H47 | 1.099095 |
| C18 | H48 | 1.091321 |
| C19 | C21 | 1.521209 |
| C19 | H50 | 1.094166 |
| C19 | H49 | 1.093150 |
| C20 | H53 | 1.090859 |
| C20 | H52 | 1.090604 |
| C20 | H51 | 1.089580 |
| C21 | H54 | 1.091331 |
| C21 | H55 | 1.090178 |
| C21 | H56 | 1.089198 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29406797 | Eh |
| Nuclear Repulsion | 1934.92849656 | Eh |
| Electronic Energy | -2847.22256453 | Eh |
| One Electron Energy | -5082.90163569 | Eh |
| Two Electron Energy | 2235.67907116 | Eh |
| Potential Energy | -1820.13023608 | Eh |
| Kinetic Energy | 907.83616811 | Eh |
| Virial Ratio | 2.00491047 | |
| Dispersion correction | -0.030660468 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.67210 | -2.72159 | -0.04949 |
| y | -13.75941 | 13.90860 | 0.14919 |
| z | -3.57831 | 3.26367 | -0.31465 |
| μ [Debye] | 0.89401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29406797 | Eh |
| Nuclear Repulsion | 1934.92849656 | Eh |
| Dispersion correction | -0.030660468 | Eh |
Report data
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