GENERAL INFO
| Title: | spiroxamine_CONF274_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434092 |
| 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 | 1.419696 |
| O1 | C11 | 1.411386 |
| O2 | C5 | 1.402937 |
| O2 | C12 | 1.407572 |
| N3 | C18 | 1.449609 |
| N3 | C17 | 1.456318 |
| N3 | C16 | 1.446521 |
| C4 | C7 | 1.532267 |
| C4 | H22 | 1.101024 |
| C4 | C6 | 1.532407 |
| C4 | C8 | 1.552175 |
| C5 | C9 | 1.526452 |
| C5 | C10 | 1.519934 |
| C6 | H23 | 1.091169 |
| C6 | C9 | 1.525395 |
| C6 | H24 | 1.093450 |
| C7 | H26 | 1.091133 |
| C7 | C10 | 1.526111 |
| C7 | H25 | 1.093475 |
| C8 | C15 | 1.532553 |
| C8 | C13 | 1.530225 |
| C8 | C14 | 1.532409 |
| C9 | H28 | 1.094413 |
| C9 | H27 | 1.093814 |
| C10 | H29 | 1.094358 |
| C10 | H30 | 1.092968 |
| C11 | C12 | 1.524050 |
| C11 | C16 | 1.526741 |
| C11 | H31 | 1.095574 |
| C12 | H33 | 1.097982 |
| C12 | H32 | 1.090282 |
| C13 | H36 | 1.091989 |
| C13 | H35 | 1.090809 |
| C13 | H34 | 1.090841 |
| C14 | H38 | 1.090144 |
| C14 | H39 | 1.091759 |
| C14 | H37 | 1.092544 |
| C15 | H41 | 1.090172 |
| C15 | H42 | 1.091785 |
| C15 | H40 | 1.092620 |
| C16 | H44 | 1.102104 |
| C16 | H43 | 1.093860 |
| C17 | H45 | 1.096734 |
| C17 | H46 | 1.098410 |
| C17 | C19 | 1.524695 |
| C18 | H48 | 1.092320 |
| C18 | C20 | 1.519394 |
| C18 | H47 | 1.103501 |
| C19 | H49 | 1.093673 |
| C19 | C21 | 1.521549 |
| C19 | H50 | 1.092292 |
| C20 | H52 | 1.090301 |
| C20 | H53 | 1.090003 |
| C20 | H51 | 1.090702 |
| C21 | H54 | 1.089692 |
| C21 | H55 | 1.091600 |
| C21 | H56 | 1.091549 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29613265 | Eh |
| Nuclear Repulsion | 1869.00933521 | Eh |
| Electronic Energy | -2781.30546786 | Eh |
| One Electron Energy | -4951.04963251 | Eh |
| Two Electron Energy | 2169.74416465 | Eh |
| Potential Energy | -1820.12562313 | Eh |
| Kinetic Energy | 907.82949047 | Eh |
| Virial Ratio | 2.00492013 | |
| Dispersion correction | -0.028399086 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.57955 | -0.94394 | -0.36440 |
| y | -8.20651 | 7.95840 | -0.24811 |
| z | -0.90871 | 0.84536 | -0.06335 |
| μ [Debye] | 1.13205 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29613265 | Eh |
| Final Single Point Energy | -912.32453174 | |
| Nuclear Repulsion | 1869.00933521 | Eh |
| Dispersion correction | -0.028399086 | Eh |
Report data
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