GENERAL INFO
| Title: | spiroxamine_CONF132_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434143 |
| 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 | 1.417597 |
| O1 | C11 | 1.414193 |
| O2 | C5 | 1.404246 |
| O2 | C12 | 1.401210 |
| N3 | C17 | 1.442524 |
| N3 | C18 | 1.448225 |
| N3 | C16 | 1.438215 |
| C4 | C7 | 1.531741 |
| C4 | H22 | 1.101028 |
| C4 | C6 | 1.532445 |
| C4 | C8 | 1.552035 |
| C5 | C10 | 1.526517 |
| C5 | C9 | 1.519074 |
| C6 | H23 | 1.091213 |
| C6 | C9 | 1.525597 |
| C6 | H24 | 1.093298 |
| C7 | H26 | 1.091048 |
| C7 | C10 | 1.525030 |
| C7 | H25 | 1.093451 |
| C8 | C15 | 1.530194 |
| C8 | C14 | 1.532588 |
| C8 | C13 | 1.532526 |
| C9 | H27 | 1.092578 |
| C9 | H28 | 1.094343 |
| C10 | H29 | 1.094466 |
| C10 | H30 | 1.094120 |
| C11 | C12 | 1.526889 |
| C11 | C16 | 1.531347 |
| C11 | H31 | 1.096816 |
| C12 | H32 | 1.100795 |
| C12 | H33 | 1.090949 |
| C13 | H36 | 1.090127 |
| C13 | H35 | 1.091836 |
| C13 | H34 | 1.092602 |
| C14 | H38 | 1.092740 |
| C14 | H37 | 1.090125 |
| C14 | H39 | 1.091784 |
| C15 | H41 | 1.091084 |
| C15 | H42 | 1.090691 |
| C15 | H40 | 1.091935 |
| C16 | H44 | 1.096773 |
| C16 | H43 | 1.095823 |
| C17 | C19 | 1.532359 |
| C17 | H46 | 1.096100 |
| C17 | H45 | 1.095949 |
| C18 | H48 | 1.099070 |
| C18 | H47 | 1.093523 |
| C18 | C20 | 1.520528 |
| C19 | H50 | 1.093159 |
| C19 | H49 | 1.093635 |
| C19 | C21 | 1.522300 |
| C20 | H53 | 1.088915 |
| C20 | H52 | 1.090602 |
| C20 | H51 | 1.090092 |
| C21 | H55 | 1.091353 |
| C21 | H56 | 1.089802 |
| C21 | H54 | 1.091777 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29256467 | Eh |
| Nuclear Repulsion | 1923.05307315 | Eh |
| Electronic Energy | -2835.34563782 | Eh |
| One Electron Energy | -5059.11740514 | Eh |
| Two Electron Energy | 2223.77176732 | Eh |
| Potential Energy | -1820.12159940 | Eh |
| Kinetic Energy | 907.82903474 | Eh |
| Virial Ratio | 2.00491671 | |
| Dispersion correction | -0.030334426 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.29736 | -3.54735 | -0.24999 |
| y | -12.87417 | 12.88111 | 0.00694 |
| z | -2.85404 | 2.87066 | 0.01662 |
| μ [Debye] | 0.63708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29256467 | Eh |
| Final Single Point Energy | -912.32289909 | |
| Nuclear Repulsion | 1923.05307315 | Eh |
| Dispersion correction | -0.030334426 | Eh |
Report data
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