GENERAL INFO
| Title: | spiroxamine_CONF183_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434124 |
| 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 | 1.409932 |
| O1 | C5 | 1.419351 |
| O2 | C12 | 1.405592 |
| O2 | C5 | 1.404896 |
| N3 | C18 | 1.455650 |
| N3 | C17 | 1.451992 |
| N3 | C16 | 1.449639 |
| C4 | H22 | 1.100889 |
| C4 | C6 | 1.532114 |
| C4 | C7 | 1.532525 |
| C4 | C8 | 1.552358 |
| C5 | C10 | 1.524504 |
| C5 | C9 | 1.520194 |
| C6 | H23 | 1.091445 |
| C6 | C9 | 1.525403 |
| C6 | H24 | 1.093488 |
| C7 | H25 | 1.094138 |
| C7 | H26 | 1.091096 |
| C7 | C10 | 1.526419 |
| C8 | C14 | 1.532888 |
| C8 | C13 | 1.530210 |
| C8 | C15 | 1.532178 |
| C9 | H27 | 1.092865 |
| C9 | H28 | 1.094322 |
| C10 | H30 | 1.093710 |
| C10 | H29 | 1.094414 |
| C11 | C12 | 1.521775 |
| C11 | H31 | 1.101060 |
| C11 | C16 | 1.520965 |
| C12 | H32 | 1.096144 |
| C12 | H33 | 1.091316 |
| C13 | H35 | 1.090718 |
| C13 | H34 | 1.091103 |
| C13 | H36 | 1.091988 |
| C14 | H38 | 1.090167 |
| C14 | H37 | 1.092456 |
| C14 | H39 | 1.091829 |
| C15 | H41 | 1.092679 |
| C15 | H40 | 1.091871 |
| C15 | H42 | 1.090256 |
| C16 | H43 | 1.099962 |
| C16 | H44 | 1.094269 |
| C17 | H45 | 1.104333 |
| C17 | H46 | 1.091969 |
| C17 | C19 | 1.522678 |
| C18 | H48 | 1.089006 |
| C18 | H47 | 1.103425 |
| C18 | C20 | 1.519286 |
| C19 | H50 | 1.092706 |
| C19 | H49 | 1.094185 |
| C19 | C21 | 1.521769 |
| C20 | H53 | 1.090349 |
| C20 | H52 | 1.090389 |
| C20 | H51 | 1.089416 |
| C21 | H55 | 1.091307 |
| C21 | H56 | 1.091236 |
| C21 | H54 | 1.089683 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29634558 | Eh |
| Nuclear Repulsion | 1931.00713456 | Eh |
| Electronic Energy | -2843.30348014 | Eh |
| One Electron Energy | -5075.14880575 | Eh |
| Two Electron Energy | 2231.84532561 | Eh |
| Potential Energy | -1820.13015169 | Eh |
| Kinetic Energy | 907.83380611 | Eh |
| Virial Ratio | 2.00491559 | |
| Dispersion correction | -0.030642077 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.18206 | -2.67066 | -0.48860 |
| y | -13.43683 | 13.17332 | -0.26351 |
| z | 1.36636 | -1.53429 | -0.16793 |
| μ [Debye] | 1.47418 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29634558 | Eh |
| Final Single Point Energy | -912.32698766 | |
| Nuclear Repulsion | 1931.00713456 | Eh |
| Dispersion correction | -0.030642077 | Eh |
Report data
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