GENERAL INFO
| Title: | spiroxamine_CONF173_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434128 |
| 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 | 1.409370 |
| O1 | C5 | 1.418706 |
| O2 | C12 | 1.406302 |
| O2 | C5 | 1.405719 |
| N3 | C18 | 1.455624 |
| N3 | C17 | 1.452215 |
| N3 | C16 | 1.449986 |
| C4 | H22 | 1.100944 |
| C4 | C6 | 1.532174 |
| C4 | C7 | 1.532500 |
| C4 | C8 | 1.552389 |
| C5 | C10 | 1.523558 |
| C5 | C9 | 1.520636 |
| C6 | H23 | 1.091394 |
| C6 | C9 | 1.525430 |
| C6 | H24 | 1.093338 |
| C7 | H25 | 1.094119 |
| C7 | H26 | 1.091083 |
| C7 | C10 | 1.526078 |
| C8 | C14 | 1.532809 |
| C8 | C13 | 1.530116 |
| C8 | C15 | 1.532397 |
| C9 | H27 | 1.093117 |
| C9 | H28 | 1.094370 |
| C10 | H30 | 1.093601 |
| C10 | H29 | 1.094381 |
| C11 | H31 | 1.101432 |
| C11 | C16 | 1.520327 |
| C11 | C12 | 1.520806 |
| C12 | H32 | 1.096071 |
| C12 | H33 | 1.091416 |
| C13 | H36 | 1.090709 |
| C13 | H35 | 1.091100 |
| C13 | H34 | 1.091981 |
| C14 | H39 | 1.092431 |
| C14 | H37 | 1.090249 |
| C14 | H38 | 1.091884 |
| C15 | H41 | 1.092635 |
| C15 | H40 | 1.091907 |
| C15 | H42 | 1.090171 |
| C16 | H43 | 1.099923 |
| C16 | H44 | 1.093997 |
| C17 | H46 | 1.092101 |
| C17 | H45 | 1.104425 |
| C17 | C19 | 1.523022 |
| C18 | H48 | 1.088945 |
| C18 | H47 | 1.103219 |
| C18 | C20 | 1.519134 |
| C19 | H49 | 1.094140 |
| C19 | H50 | 1.092646 |
| C19 | C21 | 1.521840 |
| C20 | H53 | 1.089582 |
| C20 | H52 | 1.090434 |
| C20 | H51 | 1.090482 |
| C21 | H54 | 1.091264 |
| C21 | H55 | 1.091337 |
| C21 | H56 | 1.089730 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29628853 | Eh |
| Nuclear Repulsion | 1927.53233305 | Eh |
| Electronic Energy | -2839.82862158 | Eh |
| One Electron Energy | -5068.20366367 | Eh |
| Two Electron Energy | 2228.37504209 | Eh |
| Potential Energy | -1820.13050888 | Eh |
| Kinetic Energy | 907.83422035 | Eh |
| Virial Ratio | 2.00491507 | |
| Dispersion correction | -0.030468692 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.11265 | -2.58840 | -0.47575 |
| y | -12.99939 | 12.74355 | -0.25583 |
| z | 1.22224 | -1.41591 | -0.19367 |
| μ [Debye] | 1.45860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29628853 | Eh |
| Final Single Point Energy | -912.32675722 | |
| Nuclear Repulsion | 1927.53233305 | Eh |
| Dispersion correction | -0.030468692 | Eh |
Report data
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