GENERAL INFO
| Title: | spiroxamine_CONF382_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434067 |
| 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 | 1.420863 |
| O1 | C11 | 1.412656 |
| O2 | C5 | 1.402059 |
| O2 | C12 | 1.405931 |
| N3 | C16 | 1.447836 |
| N3 | C17 | 1.451295 |
| N3 | C18 | 1.452092 |
| C4 | H22 | 1.100976 |
| C4 | C6 | 1.531646 |
| C4 | C7 | 1.532565 |
| C4 | C8 | 1.551237 |
| C5 | C10 | 1.519648 |
| C5 | C9 | 1.526823 |
| C6 | H23 | 1.091229 |
| C6 | H24 | 1.093546 |
| C6 | C9 | 1.525811 |
| C7 | C10 | 1.525515 |
| C7 | H26 | 1.091162 |
| C7 | H25 | 1.093449 |
| C8 | C13 | 1.529985 |
| C8 | C15 | 1.532500 |
| C8 | C14 | 1.533203 |
| C9 | H27 | 1.093774 |
| C9 | H28 | 1.094367 |
| C10 | H29 | 1.094335 |
| C10 | H30 | 1.092904 |
| C11 | H31 | 1.094863 |
| C11 | C12 | 1.524800 |
| C11 | C16 | 1.527833 |
| C12 | H33 | 1.098083 |
| C12 | H32 | 1.090231 |
| C13 | H35 | 1.091991 |
| C13 | H34 | 1.090803 |
| C13 | H36 | 1.090890 |
| C14 | H37 | 1.090120 |
| C14 | H38 | 1.091758 |
| C14 | H39 | 1.092614 |
| C15 | H41 | 1.091781 |
| C15 | H40 | 1.090220 |
| C15 | H42 | 1.092619 |
| C16 | H44 | 1.102114 |
| C16 | H43 | 1.093674 |
| C17 | H45 | 1.102108 |
| C17 | H46 | 1.093552 |
| C17 | C19 | 1.524642 |
| C18 | H47 | 1.091748 |
| C18 | H48 | 1.093154 |
| C18 | C20 | 1.528324 |
| C19 | H50 | 1.093311 |
| C19 | H49 | 1.093332 |
| C19 | C21 | 1.520813 |
| C20 | H52 | 1.090244 |
| C20 | H51 | 1.090257 |
| C20 | H53 | 1.090549 |
| C21 | H54 | 1.091353 |
| C21 | H55 | 1.090083 |
| C21 | H56 | 1.088951 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29494095 | Eh |
| Nuclear Repulsion | 1879.07742578 | Eh |
| Electronic Energy | -2791.37236673 | Eh |
| One Electron Energy | -4971.24982565 | Eh |
| Two Electron Energy | 2179.87745892 | Eh |
| Potential Energy | -1820.12672445 | Eh |
| Kinetic Energy | 907.83178350 | Eh |
| Virial Ratio | 2.00491628 | |
| Dispersion correction | -0.028883671 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.43455 | -1.83291 | -0.39837 |
| y | -5.93819 | 5.86905 | -0.06915 |
| z | -3.66482 | 3.35355 | -0.31126 |
| μ [Debye] | 1.29697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29494095 | Eh |
| Final Single Point Energy | -912.32382462 | |
| Nuclear Repulsion | 1879.07742578 | Eh |
| Dispersion correction | -0.028883671 | Eh |
Report data
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