GENERAL INFO
| Title: | spiroxamine_CONF100_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434157 |
| 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 | 1.412809 |
| O1 | C5 | 1.412778 |
| O2 | C12 | 1.401980 |
| O2 | C5 | 1.403273 |
| N3 | C17 | 1.452447 |
| N3 | C18 | 1.449293 |
| N3 | C16 | 1.443342 |
| C4 | C7 | 1.532114 |
| C4 | H22 | 1.100945 |
| C4 | C6 | 1.532156 |
| C4 | C8 | 1.552078 |
| C5 | C10 | 1.528979 |
| C5 | C9 | 1.517633 |
| C6 | H23 | 1.091292 |
| C6 | C9 | 1.526040 |
| C6 | H24 | 1.093464 |
| C7 | H26 | 1.091069 |
| C7 | C10 | 1.525207 |
| C7 | H25 | 1.093623 |
| C8 | C13 | 1.532449 |
| C8 | C14 | 1.530703 |
| C8 | C15 | 1.532513 |
| C9 | H28 | 1.094207 |
| C9 | H27 | 1.092249 |
| C10 | H30 | 1.094286 |
| C10 | H29 | 1.094499 |
| C11 | H31 | 1.097214 |
| C11 | C12 | 1.535908 |
| C11 | C16 | 1.527005 |
| C12 | H32 | 1.100149 |
| C12 | H33 | 1.090929 |
| C13 | H34 | 1.092613 |
| C13 | H36 | 1.091736 |
| C13 | H35 | 1.090098 |
| C14 | H37 | 1.090744 |
| C14 | H39 | 1.091976 |
| C14 | H38 | 1.091261 |
| C15 | H41 | 1.090128 |
| C15 | H40 | 1.091717 |
| C15 | H42 | 1.092557 |
| C16 | H44 | 1.095006 |
| C16 | H43 | 1.095847 |
| C17 | H45 | 1.101272 |
| C17 | C19 | 1.524506 |
| C17 | H46 | 1.092758 |
| C18 | H47 | 1.103036 |
| C18 | H48 | 1.091331 |
| C18 | C20 | 1.520306 |
| C19 | H50 | 1.092270 |
| C19 | H49 | 1.093042 |
| C19 | C21 | 1.522466 |
| C20 | H51 | 1.090555 |
| C20 | H52 | 1.089838 |
| C20 | H53 | 1.089933 |
| C21 | H55 | 1.089786 |
| C21 | H54 | 1.091283 |
| C21 | H56 | 1.091817 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29431606 | Eh |
| Nuclear Repulsion | 1941.81511591 | Eh |
| Electronic Energy | -2854.10943196 | Eh |
| One Electron Energy | -5096.58404676 | Eh |
| Two Electron Energy | 2242.47461480 | Eh |
| Potential Energy | -1820.12598887 | Eh |
| Kinetic Energy | 907.83167282 | Eh |
| Virial Ratio | 2.00491572 | |
| Dispersion correction | -0.030547071 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.10037 | -4.29364 | -0.19327 |
| y | -17.20301 | 17.15842 | -0.04459 |
| z | -0.99021 | 1.07290 | 0.08269 |
| μ [Debye] | 0.54622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29431606 | Eh |
| Final Single Point Energy | -912.32486313 | |
| Nuclear Repulsion | 1941.81511591 | Eh |
| Dispersion correction | -0.030547071 | Eh |
Report data
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