GENERAL INFO
| Title: | spiroxamine_CONF613_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434022 |
| 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 | 1.405767 |
| O1 | C5 | 1.406602 |
| O2 | C12 | 1.406924 |
| O2 | C5 | 1.408042 |
| N3 | C16 | 1.445540 |
| N3 | C17 | 1.449288 |
| N3 | C18 | 1.452885 |
| C4 | H22 | 1.100964 |
| C4 | C6 | 1.532152 |
| C4 | C8 | 1.551751 |
| C4 | C7 | 1.532253 |
| C5 | C10 | 1.518310 |
| C5 | C9 | 1.527131 |
| C6 | H23 | 1.091340 |
| C6 | C9 | 1.525402 |
| C6 | H24 | 1.093599 |
| C7 | H25 | 1.093896 |
| C7 | H26 | 1.091162 |
| C7 | C10 | 1.525563 |
| C8 | C14 | 1.532983 |
| C8 | C13 | 1.530375 |
| C8 | C15 | 1.532647 |
| C9 | H27 | 1.094584 |
| C9 | H28 | 1.094247 |
| C10 | H30 | 1.092580 |
| C10 | H29 | 1.093978 |
| C11 | H31 | 1.101716 |
| C11 | C16 | 1.523662 |
| C11 | C12 | 1.529469 |
| C12 | H32 | 1.093959 |
| C12 | H33 | 1.094209 |
| C13 | H36 | 1.090730 |
| C13 | H35 | 1.090951 |
| C13 | H34 | 1.092015 |
| C14 | H37 | 1.092619 |
| C14 | H38 | 1.090166 |
| C14 | H39 | 1.091784 |
| C15 | H42 | 1.092577 |
| C15 | H41 | 1.091773 |
| C15 | H40 | 1.090214 |
| C16 | H44 | 1.094199 |
| C16 | H43 | 1.098646 |
| C17 | H45 | 1.094502 |
| C17 | H46 | 1.103976 |
| C17 | C19 | 1.521764 |
| C18 | H48 | 1.092839 |
| C18 | H47 | 1.088632 |
| C18 | C20 | 1.527908 |
| C19 | H50 | 1.093013 |
| C19 | C21 | 1.522221 |
| C19 | H49 | 1.093146 |
| C20 | H52 | 1.091316 |
| C20 | H51 | 1.091080 |
| C20 | H53 | 1.090604 |
| C21 | H54 | 1.089602 |
| C21 | H55 | 1.091439 |
| C21 | H56 | 1.091232 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29395420 | Eh |
| Nuclear Repulsion | 1902.40672759 | Eh |
| Electronic Energy | -2814.70068179 | Eh |
| One Electron Energy | -5018.05240325 | Eh |
| Two Electron Energy | 2203.35172146 | Eh |
| Potential Energy | -1820.13245896 | Eh |
| Kinetic Energy | 907.83850476 | Eh |
| Virial Ratio | 2.00490776 | |
| Dispersion correction | -0.029126083 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.22187 | -1.57333 | -0.35146 |
| y | -12.23447 | 12.06330 | -0.17117 |
| z | -0.71836 | 0.31690 | -0.40146 |
| μ [Debye] | 1.42430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.2939542 | Eh |
| Final Single Point Energy | -912.32308028 | |
| Nuclear Repulsion | 1902.40672759 | Eh |
| Dispersion correction | -0.029126083 | Eh |
Report data
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