GENERAL INFO
| Title: | spiroxamine_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434044 |
| 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 | 1.414723 |
| O1 | C5 | 1.416523 |
| O2 | C12 | 1.400176 |
| O2 | C5 | 1.403719 |
| N3 | C16 | 1.443859 |
| N3 | C17 | 1.452772 |
| N3 | C18 | 1.451700 |
| C4 | C7 | 1.531992 |
| C4 | H22 | 1.101082 |
| C4 | C6 | 1.531952 |
| C4 | C8 | 1.551601 |
| C5 | C10 | 1.527754 |
| C5 | C9 | 1.518877 |
| C6 | H23 | 1.091128 |
| C6 | C9 | 1.525595 |
| C6 | H24 | 1.093862 |
| C7 | H26 | 1.091113 |
| C7 | C10 | 1.526009 |
| C7 | H25 | 1.094005 |
| C8 | C13 | 1.532289 |
| C8 | C14 | 1.529509 |
| C8 | C15 | 1.533107 |
| C9 | H28 | 1.094342 |
| C9 | H27 | 1.092387 |
| C10 | H30 | 1.094158 |
| C10 | H29 | 1.094436 |
| C11 | H31 | 1.097438 |
| C11 | C12 | 1.529400 |
| C11 | C16 | 1.519591 |
| C12 | H32 | 1.100428 |
| C12 | H33 | 1.090827 |
| C13 | H34 | 1.092512 |
| C13 | H36 | 1.091776 |
| C13 | H35 | 1.090185 |
| C14 | H37 | 1.091000 |
| C14 | H39 | 1.091999 |
| C14 | H38 | 1.090876 |
| C15 | H41 | 1.090087 |
| C15 | H40 | 1.091739 |
| C15 | H42 | 1.092497 |
| C16 | H44 | 1.104714 |
| C16 | H43 | 1.094293 |
| C17 | C19 | 1.528935 |
| C17 | H46 | 1.091455 |
| C17 | H45 | 1.095216 |
| C18 | H48 | 1.102323 |
| C18 | H47 | 1.092566 |
| C18 | C20 | 1.521388 |
| C19 | H49 | 1.093855 |
| C19 | H50 | 1.092607 |
| C19 | C21 | 1.521718 |
| C20 | H51 | 1.089491 |
| C20 | H53 | 1.090296 |
| C20 | H52 | 1.090277 |
| C21 | H54 | 1.091124 |
| C21 | H55 | 1.091374 |
| C21 | H56 | 1.089962 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29546899 | Eh |
| Nuclear Repulsion | 1944.37481152 | Eh |
| Electronic Energy | -2856.67028051 | Eh |
| One Electron Energy | -5101.72226722 | Eh |
| Two Electron Energy | 2245.05198672 | Eh |
| Potential Energy | -1820.12794282 | Eh |
| Kinetic Energy | 907.83247383 | Eh |
| Virial Ratio | 2.00491610 | |
| Dispersion correction | -0.031166254 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.03642 | -4.26985 | -0.23342 |
| y | -16.87039 | 16.67940 | -0.19100 |
| z | 1.69242 | -1.34285 | 0.34956 |
| μ [Debye] | 1.17353 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29546899 | Eh |
| Final Single Point Energy | -912.32663525 | |
| Nuclear Repulsion | 1944.37481152 | Eh |
| Dispersion correction | -0.031166254 | Eh |
Report data
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