GENERAL INFO
| Title: | spiroxamine_CONF441_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434056 |
| 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 | 1.406301 |
| O1 | C11 | 1.410189 |
| O2 | C5 | 1.414496 |
| O2 | C12 | 1.405136 |
| N3 | C18 | 1.448956 |
| N3 | C17 | 1.453431 |
| N3 | C16 | 1.443356 |
| C4 | C7 | 1.532080 |
| C4 | H22 | 1.100962 |
| C4 | C6 | 1.532280 |
| C4 | C8 | 1.552457 |
| C5 | C10 | 1.518439 |
| C5 | C9 | 1.526081 |
| C6 | H24 | 1.093597 |
| C6 | H23 | 1.091337 |
| C6 | C9 | 1.525318 |
| C7 | H26 | 1.090935 |
| C7 | C10 | 1.526042 |
| C7 | H25 | 1.093885 |
| C8 | C15 | 1.532312 |
| C8 | C13 | 1.530819 |
| C8 | C14 | 1.532490 |
| C9 | H27 | 1.094168 |
| C9 | H28 | 1.094179 |
| C10 | H29 | 1.093961 |
| C10 | H30 | 1.092827 |
| C11 | H31 | 1.100815 |
| C11 | C12 | 1.526662 |
| C11 | C16 | 1.524494 |
| C12 | H32 | 1.099006 |
| C12 | H33 | 1.093057 |
| C13 | H36 | 1.090670 |
| C13 | H34 | 1.091911 |
| C13 | H35 | 1.091027 |
| C14 | H38 | 1.090197 |
| C14 | H39 | 1.091759 |
| C14 | H37 | 1.092404 |
| C15 | H41 | 1.092640 |
| C15 | H40 | 1.091736 |
| C15 | H42 | 1.090124 |
| C16 | H43 | 1.093991 |
| C16 | H44 | 1.093424 |
| C17 | H46 | 1.100312 |
| C17 | H45 | 1.095046 |
| C17 | C19 | 1.523094 |
| C18 | H47 | 1.103748 |
| C18 | H48 | 1.093042 |
| C18 | C20 | 1.520733 |
| C19 | H50 | 1.093337 |
| C19 | H49 | 1.092317 |
| C19 | C21 | 1.522383 |
| C20 | H52 | 1.090127 |
| C20 | H53 | 1.090441 |
| C20 | H51 | 1.089818 |
| C21 | H54 | 1.090208 |
| C21 | H56 | 1.089478 |
| C21 | H55 | 1.091379 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29523255 | Eh |
| Nuclear Repulsion | 1939.63243292 | Eh |
| Electronic Energy | -2851.92766547 | Eh |
| One Electron Energy | -5092.22875524 | Eh |
| Two Electron Energy | 2240.30108977 | Eh |
| Potential Energy | -1820.12179672 | Eh |
| Kinetic Energy | 907.82656417 | Eh |
| Virial Ratio | 2.00492238 | |
| Dispersion correction | -0.030187255 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.42215 | -3.52455 | -0.10241 |
| y | -13.30340 | 13.29829 | -0.00510 |
| z | -3.47363 | 3.12064 | -0.35299 |
| μ [Debye] | 0.93431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29523255 | Eh |
| Final Single Point Energy | -912.3254198 | |
| Nuclear Repulsion | 1939.63243292 | Eh |
| Dispersion correction | -0.030187255 | Eh |
Report data
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