GENERAL INFO
| Title: | spiroxamine_CONF367_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434072 |
| 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 | 1.409213 |
| O1 | C5 | 1.404986 |
| O2 | C12 | 1.406398 |
| O2 | C5 | 1.412690 |
| N3 | C16 | 1.436637 |
| N3 | C17 | 1.443287 |
| N3 | C18 | 1.451326 |
| C4 | H22 | 1.100908 |
| C4 | C6 | 1.531838 |
| C4 | C7 | 1.532310 |
| C4 | C8 | 1.551916 |
| C5 | C10 | 1.517267 |
| C5 | C9 | 1.527677 |
| C6 | H23 | 1.091316 |
| C6 | C9 | 1.525215 |
| C6 | H24 | 1.093095 |
| C7 | H25 | 1.093793 |
| C7 | H26 | 1.091021 |
| C7 | C10 | 1.526181 |
| C8 | C15 | 1.530598 |
| C8 | C14 | 1.532514 |
| C8 | C13 | 1.532292 |
| C9 | H27 | 1.094237 |
| C9 | H28 | 1.094227 |
| C10 | H30 | 1.092511 |
| C10 | H29 | 1.093872 |
| C11 | C12 | 1.531136 |
| C11 | H31 | 1.100743 |
| C11 | C16 | 1.524474 |
| C12 | H32 | 1.097874 |
| C12 | H33 | 1.093647 |
| C13 | H35 | 1.092506 |
| C13 | H36 | 1.091801 |
| C13 | H34 | 1.090169 |
| C14 | H38 | 1.090264 |
| C14 | H37 | 1.091742 |
| C14 | H39 | 1.092622 |
| C15 | H41 | 1.091010 |
| C15 | H40 | 1.091973 |
| C15 | H42 | 1.090793 |
| C16 | H44 | 1.095532 |
| C16 | H43 | 1.096654 |
| C17 | H45 | 1.095069 |
| C17 | C19 | 1.523998 |
| C17 | H46 | 1.103501 |
| C18 | H47 | 1.091284 |
| C18 | C20 | 1.527218 |
| C18 | H48 | 1.095347 |
| C19 | C21 | 1.521682 |
| C19 | H49 | 1.092536 |
| C19 | H50 | 1.093152 |
| C20 | H52 | 1.087744 |
| C20 | H53 | 1.091268 |
| C20 | H51 | 1.091293 |
| C21 | H55 | 1.091357 |
| C21 | H56 | 1.091339 |
| C21 | H54 | 1.089689 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29301399 | Eh |
| Nuclear Repulsion | 1925.21004885 | Eh |
| Electronic Energy | -2837.50306284 | Eh |
| One Electron Energy | -5063.36475956 | Eh |
| Two Electron Energy | 2225.86169673 | Eh |
| Potential Energy | -1820.12889417 | Eh |
| Kinetic Energy | 907.83588018 | Eh |
| Virial Ratio | 2.00490963 | |
| Dispersion correction | -0.030501535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.27418 | -3.42270 | -0.14852 |
| y | -17.59809 | 17.41878 | -0.17930 |
| z | -3.75109 | 3.48043 | -0.27066 |
| μ [Debye] | 0.90748 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29301399 | Eh |
| Final Single Point Energy | -912.32351552 | |
| Nuclear Repulsion | 1925.21004885 | Eh |
| Dispersion correction | -0.030501535 | Eh |
Report data
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