GENERAL INFO
| Title: | spiroxamine_CONF663_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434019 |
| 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 | 1.408057 |
| O1 | C11 | 1.406711 |
| O2 | C5 | 1.415283 |
| O2 | C12 | 1.403845 |
| N3 | C18 | 1.447937 |
| N3 | C16 | 1.445856 |
| N3 | C17 | 1.449208 |
| C4 | H22 | 1.101104 |
| C4 | C7 | 1.532110 |
| C4 | C6 | 1.532201 |
| C4 | C8 | 1.551904 |
| C5 | C10 | 1.520128 |
| C5 | C9 | 1.523874 |
| C6 | H24 | 1.093447 |
| C6 | C9 | 1.525135 |
| C6 | H23 | 1.091414 |
| C7 | C10 | 1.526172 |
| C7 | H26 | 1.091160 |
| C7 | H25 | 1.093905 |
| C8 | C15 | 1.532497 |
| C8 | C13 | 1.530513 |
| C8 | C14 | 1.532712 |
| C9 | H28 | 1.094360 |
| C9 | H27 | 1.093918 |
| C10 | H29 | 1.094060 |
| C10 | H30 | 1.093199 |
| C11 | H31 | 1.101282 |
| C11 | C12 | 1.522807 |
| C11 | C16 | 1.515173 |
| C12 | H32 | 1.099667 |
| C12 | H33 | 1.092160 |
| C13 | H36 | 1.090599 |
| C13 | H34 | 1.092011 |
| C13 | H35 | 1.091039 |
| C14 | H38 | 1.090136 |
| C14 | H39 | 1.091825 |
| C14 | H37 | 1.092417 |
| C15 | H40 | 1.092650 |
| C15 | H42 | 1.091808 |
| C15 | H41 | 1.090243 |
| C16 | H43 | 1.103007 |
| C16 | H44 | 1.092875 |
| C17 | C19 | 1.525300 |
| C17 | H45 | 1.103050 |
| C17 | H46 | 1.092293 |
| C18 | H47 | 1.103955 |
| C18 | H48 | 1.093109 |
| C18 | C20 | 1.519721 |
| C19 | C21 | 1.520465 |
| C19 | H50 | 1.093514 |
| C19 | H49 | 1.093618 |
| C20 | H52 | 1.089584 |
| C20 | H53 | 1.090179 |
| C20 | H51 | 1.090366 |
| C21 | H55 | 1.090776 |
| C21 | H56 | 1.088113 |
| C21 | H54 | 1.092034 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29525261 | Eh |
| Nuclear Repulsion | 1953.25420937 | Eh |
| Electronic Energy | -2865.54946198 | Eh |
| One Electron Energy | -5119.72275879 | Eh |
| Two Electron Energy | 2254.17329680 | Eh |
| Potential Energy | -1820.14191429 | Eh |
| Kinetic Energy | 907.84666167 | Eh |
| Virial Ratio | 2.00490016 | |
| Dispersion correction | -0.031190086 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.31573 | -4.85855 | -0.54282 |
| y | -16.62761 | 16.62543 | -0.00219 |
| z | -4.20774 | 4.14087 | -0.06687 |
| μ [Debye] | 1.39019 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29525261 | Eh |
| Final Single Point Energy | -912.3264427 | |
| Nuclear Repulsion | 1953.25420937 | Eh |
| Dispersion correction | -0.031190086 | Eh |
Report data
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