GENERAL INFO
| Title: | spiroxamine_CONF39_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434066 |
| 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 | 1.419380 |
| O1 | C11 | 1.409612 |
| O2 | C12 | 1.403830 |
| O2 | C5 | 1.403822 |
| N3 | C17 | 1.448769 |
| N3 | C16 | 1.447985 |
| N3 | C18 | 1.452631 |
| C4 | H22 | 1.100898 |
| C4 | C6 | 1.532237 |
| C4 | C7 | 1.532324 |
| C4 | C8 | 1.551833 |
| C5 | C10 | 1.526659 |
| C5 | C9 | 1.519484 |
| C6 | H23 | 1.091186 |
| C6 | C9 | 1.525235 |
| C6 | H24 | 1.093673 |
| C7 | H25 | 1.093801 |
| C7 | H26 | 1.091461 |
| C7 | C10 | 1.526340 |
| C8 | C15 | 1.532942 |
| C8 | C14 | 1.529986 |
| C8 | C13 | 1.532198 |
| C9 | H27 | 1.092569 |
| C9 | H28 | 1.094386 |
| C10 | H29 | 1.094549 |
| C10 | H30 | 1.093450 |
| C11 | H31 | 1.100372 |
| C11 | C16 | 1.523675 |
| C11 | C12 | 1.524883 |
| C12 | H33 | 1.091259 |
| C12 | H32 | 1.097190 |
| C13 | H34 | 1.092546 |
| C13 | H36 | 1.091844 |
| C13 | H35 | 1.090177 |
| C14 | H37 | 1.090860 |
| C14 | H38 | 1.091000 |
| C14 | H39 | 1.092009 |
| C15 | H42 | 1.090132 |
| C15 | H40 | 1.092539 |
| C15 | H41 | 1.091824 |
| C16 | H43 | 1.098112 |
| C16 | H44 | 1.095581 |
| C17 | H46 | 1.095160 |
| C17 | H45 | 1.093931 |
| C17 | C19 | 1.529989 |
| C18 | H48 | 1.089592 |
| C18 | H47 | 1.103041 |
| C18 | C20 | 1.518260 |
| C19 | H49 | 1.093555 |
| C19 | H50 | 1.094326 |
| C19 | C21 | 1.522054 |
| C20 | H51 | 1.090083 |
| C20 | H53 | 1.090612 |
| C20 | H52 | 1.090370 |
| C21 | H54 | 1.091443 |
| C21 | H55 | 1.089720 |
| C21 | H56 | 1.091442 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29546961 | Eh |
| Nuclear Repulsion | 1934.60992802 | Eh |
| Electronic Energy | -2846.90539764 | Eh |
| One Electron Energy | -5082.42661185 | Eh |
| Two Electron Energy | 2235.52121421 | Eh |
| Potential Energy | -1820.12540949 | Eh |
| Kinetic Energy | 907.82993987 | Eh |
| Virial Ratio | 2.00491891 | |
| Dispersion correction | -0.031013434 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.28185 | -1.87753 | -0.59568 |
| y | -16.49919 | 16.16657 | -0.33262 |
| z | 0.83022 | -0.98093 | -0.15071 |
| μ [Debye] | 1.77596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29546961 | Eh |
| Final Single Point Energy | -912.32648305 | |
| Nuclear Repulsion | 1934.60992802 | Eh |
| Dispersion correction | -0.031013434 | Eh |
Report data
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