GENERAL INFO
| Title: | spiroxamine_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434023 |
| 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 | 1.414855 |
| O1 | C5 | 1.416114 |
| O2 | C12 | 1.400036 |
| O2 | C5 | 1.403427 |
| N3 | C16 | 1.443646 |
| N3 | C17 | 1.452448 |
| N3 | C18 | 1.451748 |
| C4 | C7 | 1.531921 |
| C4 | H22 | 1.101078 |
| C4 | C6 | 1.531988 |
| C4 | C8 | 1.551655 |
| C5 | C10 | 1.528277 |
| C5 | C9 | 1.518697 |
| C6 | H23 | 1.091070 |
| C6 | C9 | 1.525599 |
| C6 | H24 | 1.093970 |
| C7 | H26 | 1.091203 |
| C7 | C10 | 1.525910 |
| C7 | H25 | 1.093759 |
| C8 | C15 | 1.532411 |
| C8 | C13 | 1.529700 |
| C8 | C14 | 1.532743 |
| C9 | H28 | 1.094352 |
| C9 | H27 | 1.092376 |
| C10 | H30 | 1.094218 |
| C10 | H29 | 1.094513 |
| C11 | H31 | 1.097036 |
| C11 | C12 | 1.531547 |
| C11 | C16 | 1.519929 |
| C12 | H32 | 1.100296 |
| C12 | H33 | 1.090861 |
| C13 | H34 | 1.091060 |
| C13 | H35 | 1.092022 |
| C13 | H36 | 1.090625 |
| C14 | H38 | 1.090190 |
| C14 | H39 | 1.091798 |
| C14 | H37 | 1.092605 |
| C15 | H41 | 1.092491 |
| C15 | H40 | 1.091771 |
| C15 | H42 | 1.090164 |
| C16 | H44 | 1.104829 |
| C16 | H43 | 1.094398 |
| C17 | C19 | 1.528882 |
| C17 | H46 | 1.091393 |
| C17 | H45 | 1.095179 |
| C18 | H48 | 1.102317 |
| C18 | H47 | 1.092542 |
| C18 | C20 | 1.521526 |
| C19 | H49 | 1.093966 |
| C19 | H50 | 1.092569 |
| C19 | C21 | 1.521729 |
| C20 | H51 | 1.090361 |
| C20 | H52 | 1.089433 |
| C20 | H53 | 1.090328 |
| C21 | H54 | 1.091488 |
| C21 | H55 | 1.091541 |
| C21 | H56 | 1.090101 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29528718 | Eh |
| Nuclear Repulsion | 1946.06158399 | Eh |
| Electronic Energy | -2858.35687117 | Eh |
| One Electron Energy | -5105.08876354 | Eh |
| Two Electron Energy | 2246.73189237 | Eh |
| Potential Energy | -1820.12693267 | Eh |
| Kinetic Energy | 907.83164549 | Eh |
| Virial Ratio | 2.00491682 | |
| Dispersion correction | -0.031274007 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.09104 | -4.31395 | -0.22291 |
| y | -16.91273 | 16.72698 | -0.18575 |
| z | 2.48696 | -2.11155 | 0.37541 |
| μ [Debye] | 1.20602 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29528718 | Eh |
| Final Single Point Energy | -912.32656119 | |
| Nuclear Repulsion | 1946.06158399 | Eh |
| Dispersion correction | -0.031274007 | Eh |
Report data
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