GENERAL INFO
| Title: | spiroxamine_CONF458_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434054 |
| 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 | 1.404913 |
| O1 | C5 | 1.414254 |
| O2 | C12 | 1.405244 |
| O2 | C5 | 1.408855 |
| N3 | C16 | 1.440877 |
| N3 | C18 | 1.445454 |
| N3 | C17 | 1.446855 |
| C4 | C7 | 1.532523 |
| C4 | H22 | 1.101033 |
| C4 | C6 | 1.533259 |
| C4 | C8 | 1.552309 |
| C5 | C10 | 1.522042 |
| C5 | C9 | 1.523163 |
| C6 | H23 | 1.091066 |
| C6 | C9 | 1.527007 |
| C6 | H24 | 1.093220 |
| C7 | H26 | 1.091425 |
| C7 | C10 | 1.524116 |
| C7 | H25 | 1.093265 |
| C8 | C15 | 1.532699 |
| C8 | C13 | 1.530810 |
| C8 | C14 | 1.533032 |
| C9 | H28 | 1.094332 |
| C9 | H27 | 1.093531 |
| C10 | H30 | 1.092955 |
| C10 | H29 | 1.094434 |
| C11 | C12 | 1.524756 |
| C11 | H31 | 1.094932 |
| C11 | C16 | 1.528688 |
| C12 | H32 | 1.092626 |
| C12 | H33 | 1.097747 |
| C13 | H35 | 1.090745 |
| C13 | H36 | 1.091005 |
| C13 | H34 | 1.092084 |
| C14 | H37 | 1.090059 |
| C14 | H38 | 1.091815 |
| C14 | H39 | 1.092701 |
| C15 | H41 | 1.092503 |
| C15 | H40 | 1.091780 |
| C15 | H42 | 1.090225 |
| C16 | H44 | 1.093902 |
| C16 | H43 | 1.103486 |
| C17 | C19 | 1.525916 |
| C17 | H45 | 1.102114 |
| C17 | H46 | 1.093898 |
| C18 | H48 | 1.094190 |
| C18 | H47 | 1.092796 |
| C18 | C20 | 1.528549 |
| C19 | H50 | 1.093598 |
| C19 | H49 | 1.093752 |
| C19 | C21 | 1.520802 |
| C20 | H52 | 1.090785 |
| C20 | H51 | 1.090691 |
| C20 | H53 | 1.091219 |
| C21 | H54 | 1.091969 |
| C21 | H56 | 1.088712 |
| C21 | H55 | 1.090120 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29226145 | Eh |
| Nuclear Repulsion | 1958.76583684 | Eh |
| Electronic Energy | -2871.05809829 | Eh |
| One Electron Energy | -5130.84371624 | Eh |
| Two Electron Energy | 2259.78561795 | Eh |
| Potential Energy | -1820.13081924 | Eh |
| Kinetic Energy | 907.83855779 | Eh |
| Virial Ratio | 2.00490583 | |
| Dispersion correction | -0.031232954 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.68141 | -4.14674 | -0.46533 |
| y | -15.44661 | 15.43946 | -0.00716 |
| z | 1.56599 | -1.61822 | -0.05223 |
| μ [Debye] | 1.19034 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29226145 | Eh |
| Final Single Point Energy | -912.3234944 | |
| Nuclear Repulsion | 1958.76583684 | Eh |
| Dispersion correction | -0.031232954 | Eh |
Report data
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