GENERAL INFO
| Title: | spiroxamine_CONF29_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434087 |
| 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 | 1.418077 |
| O1 | C11 | 1.411715 |
| O2 | C5 | 1.402063 |
| O2 | C12 | 1.406667 |
| N3 | C18 | 1.449425 |
| N3 | C16 | 1.446682 |
| N3 | C17 | 1.450903 |
| C4 | C7 | 1.532579 |
| C4 | H22 | 1.100983 |
| C4 | C6 | 1.532405 |
| C4 | C8 | 1.552324 |
| C5 | C9 | 1.527669 |
| C5 | C10 | 1.518889 |
| C6 | H23 | 1.091248 |
| C6 | C9 | 1.525485 |
| C6 | H24 | 1.093309 |
| C7 | H26 | 1.091107 |
| C7 | C10 | 1.525746 |
| C7 | H25 | 1.093544 |
| C8 | C15 | 1.532674 |
| C8 | C13 | 1.530230 |
| C8 | C14 | 1.532621 |
| C9 | H27 | 1.093858 |
| C9 | H28 | 1.094441 |
| C10 | H29 | 1.094297 |
| C10 | H30 | 1.092791 |
| C11 | H31 | 1.096011 |
| C11 | C12 | 1.525991 |
| C11 | C16 | 1.526245 |
| C12 | H33 | 1.097631 |
| C12 | H32 | 1.090414 |
| C13 | H36 | 1.092018 |
| C13 | H35 | 1.090670 |
| C13 | H34 | 1.090889 |
| C14 | H38 | 1.090121 |
| C14 | H39 | 1.091796 |
| C14 | H37 | 1.092479 |
| C15 | H41 | 1.090154 |
| C15 | H42 | 1.091785 |
| C15 | H40 | 1.092658 |
| C16 | H44 | 1.100390 |
| C16 | H43 | 1.094477 |
| C17 | H46 | 1.101511 |
| C17 | C19 | 1.523491 |
| C17 | H45 | 1.093239 |
| C18 | H48 | 1.092907 |
| C18 | H47 | 1.093780 |
| C18 | C20 | 1.528010 |
| C19 | C21 | 1.521607 |
| C19 | H49 | 1.092652 |
| C19 | H50 | 1.093278 |
| C20 | H51 | 1.090773 |
| C20 | H52 | 1.090606 |
| C20 | H53 | 1.090422 |
| C21 | H56 | 1.089690 |
| C21 | H54 | 1.091299 |
| C21 | H55 | 1.091503 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29648060 | Eh |
| Nuclear Repulsion | 1864.28310194 | Eh |
| Electronic Energy | -2776.57958254 | Eh |
| One Electron Energy | -4941.64891429 | Eh |
| Two Electron Energy | 2165.06933175 | Eh |
| Potential Energy | -1820.13059433 | Eh |
| Kinetic Energy | 907.83411373 | Eh |
| Virial Ratio | 2.00491540 | |
| Dispersion correction | -0.028039171 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.98605 | -1.37388 | -0.38783 |
| y | -9.98248 | 9.75553 | -0.22696 |
| z | -0.50138 | 0.38658 | -0.11480 |
| μ [Debye] | 1.17886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.2964806 | Eh |
| Final Single Point Energy | -912.32451977 | |
| Nuclear Repulsion | 1864.28310194 | Eh |
| Dispersion correction | -0.028039171 | Eh |
Report data
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