GENERAL INFO
| Title: | spiroxamine_CONF585_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434027 |
| 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 | 1.419349 |
| O1 | C11 | 1.414037 |
| O2 | C5 | 1.404314 |
| O2 | C12 | 1.406896 |
| N3 | C16 | 1.454222 |
| N3 | C17 | 1.456260 |
| N3 | C18 | 1.452844 |
| C4 | H22 | 1.100813 |
| C4 | C6 | 1.532036 |
| C4 | C7 | 1.532626 |
| C4 | C8 | 1.551888 |
| C5 | C10 | 1.520044 |
| C5 | C9 | 1.525847 |
| C6 | H23 | 1.091402 |
| C6 | H24 | 1.093191 |
| C6 | C9 | 1.525134 |
| C7 | C10 | 1.525669 |
| C7 | H26 | 1.091148 |
| C7 | H25 | 1.093594 |
| C8 | C13 | 1.530738 |
| C8 | C15 | 1.532365 |
| C8 | C14 | 1.533048 |
| C9 | H27 | 1.093639 |
| C9 | H28 | 1.094301 |
| C10 | H29 | 1.094295 |
| C10 | H30 | 1.093095 |
| C11 | H31 | 1.091942 |
| C11 | C12 | 1.521608 |
| C11 | C16 | 1.529322 |
| C12 | H32 | 1.088410 |
| C12 | H33 | 1.098051 |
| C13 | H36 | 1.092005 |
| C13 | H35 | 1.090686 |
| C13 | H34 | 1.090963 |
| C14 | H38 | 1.090167 |
| C14 | H39 | 1.091796 |
| C14 | H37 | 1.092521 |
| C15 | H42 | 1.091814 |
| C15 | H41 | 1.090305 |
| C15 | H40 | 1.092680 |
| C16 | H43 | 1.094063 |
| C16 | H44 | 1.100098 |
| C17 | C19 | 1.523329 |
| C17 | H46 | 1.102232 |
| C17 | H45 | 1.093633 |
| C18 | H47 | 1.104135 |
| C18 | H48 | 1.092423 |
| C18 | C20 | 1.518675 |
| C19 | H49 | 1.094085 |
| C19 | C21 | 1.522146 |
| C19 | H50 | 1.093278 |
| C20 | H53 | 1.090080 |
| C20 | H51 | 1.090210 |
| C20 | H52 | 1.090309 |
| C21 | H56 | 1.089905 |
| C21 | H54 | 1.090072 |
| C21 | H55 | 1.091480 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29576512 | Eh |
| Nuclear Repulsion | 1900.55789907 | Eh |
| Electronic Energy | -2812.85366419 | Eh |
| One Electron Energy | -5014.18533597 | Eh |
| Two Electron Energy | 2201.33167179 | Eh |
| Potential Energy | -1820.13385176 | Eh |
| Kinetic Energy | 907.83808664 | Eh |
| Virial Ratio | 2.00491021 | |
| Dispersion correction | -0.029356681 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.27304 | -3.61917 | -0.34614 |
| y | -4.84230 | 4.65335 | -0.18895 |
| z | -2.99653 | 2.84588 | -0.15065 |
| μ [Debye] | 1.07301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29576512 | Eh |
| Final Single Point Energy | -912.3251218 | |
| Nuclear Repulsion | 1900.55789907 | Eh |
| Dispersion correction | -0.029356681 | Eh |
Report data
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