GENERAL INFO
| Title: | spiroxamine_CONF358_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434076 |
| 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 | 1.418999 |
| O1 | C11 | 1.412299 |
| O2 | C5 | 1.404406 |
| O2 | C12 | 1.406659 |
| N3 | C16 | 1.452123 |
| N3 | C17 | 1.449965 |
| N3 | C18 | 1.452995 |
| C4 | C7 | 1.532092 |
| C4 | H22 | 1.101102 |
| C4 | C6 | 1.532440 |
| C4 | C8 | 1.551919 |
| C5 | C9 | 1.526031 |
| C5 | C10 | 1.520764 |
| C6 | H23 | 1.091038 |
| C6 | C9 | 1.525957 |
| C6 | H24 | 1.093753 |
| C7 | H26 | 1.091370 |
| C7 | C10 | 1.525433 |
| C7 | H25 | 1.093506 |
| C8 | C15 | 1.532663 |
| C8 | C13 | 1.530139 |
| C8 | C14 | 1.532479 |
| C9 | H28 | 1.094438 |
| C9 | H27 | 1.093726 |
| C10 | H29 | 1.094352 |
| C10 | H30 | 1.093068 |
| C11 | C12 | 1.523006 |
| C11 | C16 | 1.528597 |
| C11 | H31 | 1.094089 |
| C12 | H33 | 1.097988 |
| C12 | H32 | 1.090581 |
| C13 | H34 | 1.092006 |
| C13 | H36 | 1.091065 |
| C13 | H35 | 1.090712 |
| C14 | H38 | 1.090153 |
| C14 | H39 | 1.091772 |
| C14 | H37 | 1.092646 |
| C15 | H42 | 1.090152 |
| C15 | H40 | 1.091768 |
| C15 | H41 | 1.092495 |
| C16 | H44 | 1.097454 |
| C16 | H43 | 1.094832 |
| C17 | C19 | 1.524005 |
| C17 | H46 | 1.092559 |
| C17 | H45 | 1.103180 |
| C18 | H48 | 1.091609 |
| C18 | C20 | 1.519848 |
| C18 | H47 | 1.102721 |
| C19 | H50 | 1.093969 |
| C19 | C21 | 1.521460 |
| C19 | H49 | 1.093250 |
| C20 | H52 | 1.090161 |
| C20 | H53 | 1.090324 |
| C20 | H51 | 1.090088 |
| C21 | H54 | 1.089998 |
| C21 | H56 | 1.091519 |
| C21 | H55 | 1.089426 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29545047 | Eh |
| Nuclear Repulsion | 1888.71508099 | Eh |
| Electronic Energy | -2801.01053146 | Eh |
| One Electron Energy | -4990.48987433 | Eh |
| Two Electron Energy | 2189.47934287 | Eh |
| Potential Energy | -1820.12922827 | Eh |
| Kinetic Energy | 907.83377780 | Eh |
| Virial Ratio | 2.00491464 | |
| Dispersion correction | -0.029343418 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.02212 | -2.37219 | -0.35007 |
| y | -6.41097 | 6.21651 | -0.19446 |
| z | -0.17236 | 0.21282 | 0.04045 |
| μ [Debye] | 1.02307 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29545047 | Eh |
| Final Single Point Energy | -912.32479389 | |
| Nuclear Repulsion | 1888.71508099 | Eh |
| Dispersion correction | -0.029343418 | Eh |
Report data
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