GENERAL INFO
| Title: | spiroxamine_CONF529_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434037 |
| 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 | 1.419143 |
| O1 | C11 | 1.412486 |
| O2 | C5 | 1.404975 |
| O2 | C12 | 1.406681 |
| N3 | C17 | 1.451646 |
| N3 | C16 | 1.452291 |
| N3 | C18 | 1.449770 |
| C4 | C6 | 1.531811 |
| C4 | H22 | 1.100912 |
| C4 | C8 | 1.551859 |
| C4 | C7 | 1.532564 |
| C5 | C10 | 1.520434 |
| C5 | C9 | 1.526026 |
| C6 | C9 | 1.525362 |
| C6 | H23 | 1.091344 |
| C6 | H24 | 1.093328 |
| C7 | C10 | 1.525573 |
| C7 | H26 | 1.091146 |
| C7 | H25 | 1.093748 |
| C8 | C13 | 1.530271 |
| C8 | C15 | 1.532616 |
| C8 | C14 | 1.533118 |
| C9 | H28 | 1.094377 |
| C9 | H27 | 1.093713 |
| C10 | H29 | 1.094278 |
| C10 | H30 | 1.093116 |
| C11 | H31 | 1.093683 |
| C11 | C12 | 1.522179 |
| C11 | C16 | 1.528147 |
| C12 | H32 | 1.090561 |
| C12 | H33 | 1.097954 |
| C13 | H34 | 1.092050 |
| C13 | H36 | 1.090692 |
| C13 | H35 | 1.090976 |
| C14 | H39 | 1.090127 |
| C14 | H37 | 1.091778 |
| C14 | H38 | 1.092519 |
| C15 | H41 | 1.091759 |
| C15 | H40 | 1.090226 |
| C15 | H42 | 1.092631 |
| C16 | H43 | 1.094781 |
| C16 | H44 | 1.097142 |
| C17 | H46 | 1.092872 |
| C17 | H45 | 1.104080 |
| C17 | C19 | 1.523804 |
| C18 | H47 | 1.103814 |
| C18 | H48 | 1.091626 |
| C18 | C20 | 1.519375 |
| C19 | C21 | 1.521783 |
| C19 | H50 | 1.092870 |
| C19 | H49 | 1.092971 |
| C20 | H52 | 1.090084 |
| C20 | H53 | 1.090625 |
| C20 | H51 | 1.090255 |
| C21 | H55 | 1.091399 |
| C21 | H54 | 1.089691 |
| C21 | H56 | 1.091238 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29589528 | Eh |
| Nuclear Repulsion | 1871.62768998 | Eh |
| Electronic Energy | -2783.92358526 | Eh |
| One Electron Energy | -4956.32401835 | Eh |
| Two Electron Energy | 2172.40043308 | Eh |
| Potential Energy | -1820.13026134 | Eh |
| Kinetic Energy | 907.83436605 | Eh |
| Virial Ratio | 2.00491447 | |
| Dispersion correction | -0.028263119 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.39404 | -1.78966 | -0.39563 |
| y | -5.84252 | 5.69845 | -0.14407 |
| z | -1.64063 | 1.53280 | -0.10784 |
| μ [Debye] | 1.10474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29589528 | Eh |
| Final Single Point Energy | -912.3241584 | |
| Nuclear Repulsion | 1871.62768998 | Eh |
| Dispersion correction | -0.028263119 | Eh |
Report data
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