GENERAL INFO
| Title: | spiroxamine_CONF31_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434083 |
| 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 | 1.417445 |
| O1 | C11 | 1.412697 |
| O2 | C5 | 1.402139 |
| O2 | C12 | 1.406688 |
| N3 | C18 | 1.451491 |
| N3 | C17 | 1.448876 |
| N3 | C16 | 1.447532 |
| C4 | C7 | 1.532569 |
| C4 | H22 | 1.101067 |
| C4 | C6 | 1.532313 |
| C4 | C8 | 1.552335 |
| C5 | C9 | 1.527976 |
| C5 | C10 | 1.518381 |
| C6 | H23 | 1.091387 |
| C6 | C9 | 1.525123 |
| C6 | H24 | 1.093446 |
| C7 | H26 | 1.091155 |
| C7 | C10 | 1.525899 |
| C7 | H25 | 1.093725 |
| C8 | C13 | 1.530242 |
| C8 | C15 | 1.532560 |
| C8 | C14 | 1.532694 |
| C9 | H27 | 1.093963 |
| C9 | H28 | 1.094569 |
| C10 | H29 | 1.094321 |
| C10 | H30 | 1.092870 |
| C11 | C12 | 1.526562 |
| C11 | C16 | 1.526195 |
| C11 | H31 | 1.095547 |
| C12 | H33 | 1.097591 |
| C12 | H32 | 1.090074 |
| C13 | H36 | 1.091024 |
| C13 | H34 | 1.090657 |
| C13 | H35 | 1.092075 |
| C14 | H39 | 1.090227 |
| C14 | H37 | 1.091905 |
| C14 | H38 | 1.092584 |
| C15 | H41 | 1.090176 |
| C15 | H42 | 1.091811 |
| C15 | H40 | 1.092698 |
| C16 | H44 | 1.100073 |
| C16 | H43 | 1.093109 |
| C17 | C19 | 1.530722 |
| C17 | H46 | 1.094578 |
| C17 | H45 | 1.095606 |
| C18 | H47 | 1.093248 |
| C18 | C20 | 1.520433 |
| C18 | H48 | 1.101210 |
| C19 | H50 | 1.093255 |
| C19 | H49 | 1.093705 |
| C19 | C21 | 1.521974 |
| C20 | H53 | 1.090788 |
| C20 | H52 | 1.090590 |
| C20 | H51 | 1.089975 |
| C21 | H56 | 1.091550 |
| C21 | H54 | 1.091644 |
| C21 | H55 | 1.089712 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29644406 | Eh |
| Nuclear Repulsion | 1872.28752688 | Eh |
| Electronic Energy | -2784.58397093 | Eh |
| One Electron Energy | -4957.67657691 | Eh |
| Two Electron Energy | 2173.09260598 | Eh |
| Potential Energy | -1820.12775573 | Eh |
| Kinetic Energy | 907.83131167 | Eh |
| Virial Ratio | 2.00491846 | |
| Dispersion correction | -0.028264771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.30371 | -2.69182 | -0.38811 |
| y | -9.89894 | 9.61176 | -0.28718 |
| z | 0.50008 | -0.63287 | -0.13278 |
| μ [Debye] | 1.27277 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29644406 | Eh |
| Final Single Point Energy | -912.32470883 | |
| Nuclear Repulsion | 1872.28752688 | Eh |
| Dispersion correction | -0.028264771 | Eh |
Report data
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