GENERAL INFO
| Title: | spiroxamine_CONF270_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434094 |
| 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 | 1.409700 |
| O1 | C5 | 1.412779 |
| O2 | C12 | 1.402930 |
| O2 | C5 | 1.410914 |
| N3 | C18 | 1.452262 |
| N3 | C17 | 1.448007 |
| N3 | C16 | 1.441230 |
| C4 | H22 | 1.101007 |
| C4 | C6 | 1.532620 |
| C4 | C7 | 1.532557 |
| C4 | C8 | 1.552634 |
| C5 | C10 | 1.522333 |
| C5 | C9 | 1.522232 |
| C6 | H23 | 1.091228 |
| C6 | C9 | 1.525790 |
| C6 | H24 | 1.093397 |
| C7 | H26 | 1.091133 |
| C7 | C10 | 1.525647 |
| C7 | H25 | 1.093689 |
| C8 | C13 | 1.530166 |
| C8 | C15 | 1.532434 |
| C8 | C14 | 1.532409 |
| C9 | H27 | 1.093367 |
| C9 | H28 | 1.094427 |
| C10 | H29 | 1.094222 |
| C10 | H30 | 1.093432 |
| C11 | H31 | 1.100540 |
| C11 | C12 | 1.521792 |
| C11 | C16 | 1.524916 |
| C12 | H33 | 1.091487 |
| C12 | H32 | 1.100386 |
| C13 | H35 | 1.090847 |
| C13 | H36 | 1.090547 |
| C13 | H34 | 1.091898 |
| C14 | H38 | 1.090050 |
| C14 | H39 | 1.091823 |
| C14 | H37 | 1.092526 |
| C15 | H41 | 1.092596 |
| C15 | H42 | 1.090148 |
| C15 | H40 | 1.091743 |
| C16 | H43 | 1.095274 |
| C16 | H44 | 1.095156 |
| C17 | H46 | 1.092155 |
| C17 | C19 | 1.524127 |
| C17 | H45 | 1.102924 |
| C18 | H48 | 1.090980 |
| C18 | C20 | 1.520946 |
| C18 | H47 | 1.099663 |
| C19 | H50 | 1.091871 |
| C19 | C21 | 1.521009 |
| C19 | H49 | 1.093242 |
| C20 | H51 | 1.089446 |
| C20 | H53 | 1.090535 |
| C20 | H52 | 1.090822 |
| C21 | H55 | 1.089763 |
| C21 | H56 | 1.090942 |
| C21 | H54 | 1.090952 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29479849 | Eh |
| Nuclear Repulsion | 1901.54191399 | Eh |
| Electronic Energy | -2813.83671248 | Eh |
| One Electron Energy | -5016.07647526 | Eh |
| Two Electron Energy | 2202.23976278 | Eh |
| Potential Energy | -1820.13741478 | Eh |
| Kinetic Energy | 907.84261630 | Eh |
| Virial Ratio | 2.00490413 | |
| Dispersion correction | -0.028805729 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.58659 | -1.75312 | -0.16652 |
| y | -14.41402 | 14.40024 | -0.01378 |
| z | -4.53164 | 4.45218 | -0.07946 |
| μ [Debye] | 0.47030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29479849 | Eh |
| Final Single Point Energy | -912.32360421 | |
| Nuclear Repulsion | 1901.54191399 | Eh |
| Dispersion correction | -0.028805729 | Eh |
Report data
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