GENERAL INFO
| Title: | spiroxamine_CONF177_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434126 |
| 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 | 1.411727 |
| O1 | C5 | 1.417598 |
| O2 | C12 | 1.404015 |
| O2 | C5 | 1.403990 |
| N3 | C16 | 1.443156 |
| N3 | C18 | 1.449331 |
| N3 | C17 | 1.457254 |
| C4 | C7 | 1.532354 |
| C4 | H22 | 1.100990 |
| C4 | C6 | 1.532172 |
| C4 | C8 | 1.551624 |
| C5 | C10 | 1.519656 |
| C5 | C9 | 1.525736 |
| C6 | H23 | 1.091178 |
| C6 | C9 | 1.526438 |
| C6 | H24 | 1.093437 |
| C7 | C10 | 1.525253 |
| C7 | H25 | 1.093748 |
| C7 | H26 | 1.091167 |
| C8 | C15 | 1.532770 |
| C8 | C14 | 1.533189 |
| C8 | C13 | 1.530437 |
| C9 | H28 | 1.094368 |
| C9 | H27 | 1.093838 |
| C10 | H30 | 1.093171 |
| C10 | H29 | 1.094296 |
| C11 | C12 | 1.528069 |
| C11 | H31 | 1.094638 |
| C11 | C16 | 1.524783 |
| C12 | H32 | 1.091866 |
| C12 | H33 | 1.098056 |
| C13 | H36 | 1.091982 |
| C13 | H35 | 1.090870 |
| C13 | H34 | 1.091004 |
| C14 | H37 | 1.090198 |
| C14 | H38 | 1.091692 |
| C14 | H39 | 1.092581 |
| C15 | H41 | 1.092510 |
| C15 | H40 | 1.091821 |
| C15 | H42 | 1.090124 |
| C16 | H44 | 1.103411 |
| C16 | H43 | 1.095156 |
| C17 | H46 | 1.096779 |
| C17 | H45 | 1.094437 |
| C17 | C19 | 1.525835 |
| C18 | C20 | 1.528363 |
| C18 | H48 | 1.092599 |
| C18 | H47 | 1.094469 |
| C19 | H50 | 1.090743 |
| C19 | H49 | 1.094903 |
| C19 | C21 | 1.520966 |
| C20 | H53 | 1.090912 |
| C20 | H51 | 1.090749 |
| C20 | H52 | 1.091140 |
| C21 | H55 | 1.090340 |
| C21 | H56 | 1.090100 |
| C21 | H54 | 1.092462 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29254771 | Eh |
| Nuclear Repulsion | 1946.39333451 | Eh |
| Electronic Energy | -2858.68588222 | Eh |
| One Electron Energy | -5105.98737024 | Eh |
| Two Electron Energy | 2247.30148802 | Eh |
| Potential Energy | -1820.12362790 | Eh |
| Kinetic Energy | 907.83108019 | Eh |
| Virial Ratio | 2.00491442 | |
| Dispersion correction | -0.031182460 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.34862 | -3.57215 | -0.22353 |
| y | -15.26241 | 15.41049 | 0.14809 |
| z | 0.85526 | -0.85157 | 0.00369 |
| μ [Debye] | 0.68160 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29254771 | Eh |
| Final Single Point Energy | -912.32373017 | |
| Nuclear Repulsion | 1946.39333451 | Eh |
| Dispersion correction | -0.031182460 | Eh |
Report data
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