GENERAL INFO
| Title: | spiroxamine_CONF278_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434091 |
| 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 | 1.410407 |
| O1 | C5 | 1.416007 |
| O2 | C12 | 1.402495 |
| O2 | C5 | 1.404665 |
| N3 | C18 | 1.444496 |
| N3 | C17 | 1.448039 |
| N3 | C16 | 1.437641 |
| C4 | H22 | 1.100818 |
| C4 | C7 | 1.532207 |
| C4 | C6 | 1.532076 |
| C4 | C8 | 1.552199 |
| C5 | C10 | 1.526168 |
| C5 | C9 | 1.518782 |
| C6 | H23 | 1.090927 |
| C6 | C9 | 1.525464 |
| C6 | H24 | 1.093697 |
| C7 | H26 | 1.091102 |
| C7 | C10 | 1.526157 |
| C7 | H25 | 1.093464 |
| C8 | C15 | 1.532572 |
| C8 | C13 | 1.530474 |
| C8 | C14 | 1.532569 |
| C9 | H28 | 1.094227 |
| C9 | H27 | 1.092549 |
| C10 | H30 | 1.094374 |
| C10 | H29 | 1.094243 |
| C11 | H31 | 1.098385 |
| C11 | C12 | 1.528451 |
| C11 | C16 | 1.526092 |
| C12 | H33 | 1.090811 |
| C12 | H32 | 1.100311 |
| C13 | H35 | 1.090922 |
| C13 | H36 | 1.092007 |
| C13 | H34 | 1.090953 |
| C14 | H38 | 1.090087 |
| C14 | H39 | 1.091710 |
| C14 | H37 | 1.092567 |
| C15 | H41 | 1.092450 |
| C15 | H40 | 1.091774 |
| C15 | H42 | 1.090214 |
| C16 | H43 | 1.097186 |
| C16 | H44 | 1.093625 |
| C17 | H45 | 1.096508 |
| C17 | H46 | 1.099053 |
| C17 | C19 | 1.522592 |
| C18 | C20 | 1.530556 |
| C18 | H47 | 1.096376 |
| C18 | H48 | 1.093987 |
| C19 | H50 | 1.092824 |
| C19 | H49 | 1.093216 |
| C19 | C21 | 1.522471 |
| C20 | H53 | 1.090988 |
| C20 | H51 | 1.089109 |
| C20 | H52 | 1.090386 |
| C21 | H54 | 1.091660 |
| C21 | H56 | 1.089871 |
| C21 | H55 | 1.091004 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29182099 | Eh |
| Nuclear Repulsion | 1973.71344544 | Eh |
| Electronic Energy | -2886.00526643 | Eh |
| One Electron Energy | -5160.42810596 | Eh |
| Two Electron Energy | 2274.42283953 | Eh |
| Potential Energy | -1820.12472534 | Eh |
| Kinetic Energy | 907.83290435 | Eh |
| Virial Ratio | 2.00491161 | |
| Dispersion correction | -0.032220859 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.58568 | -6.72926 | -0.14358 |
| y | -16.92726 | 16.92771 | 0.00045 |
| z | -2.47284 | 2.52179 | 0.04894 |
| μ [Debye] | 0.38559 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29182099 | Eh |
| Final Single Point Energy | -912.32404185 | |
| Nuclear Repulsion | 1973.71344544 | Eh |
| Dispersion correction | -0.032220859 | Eh |
Report data
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