GENERAL INFO
| Title: | spiroxamine_CONF59_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434026 |
| 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 | 1.412198 |
| O1 | C5 | 1.417810 |
| O2 | C12 | 1.405128 |
| O2 | C5 | 1.400875 |
| N3 | C18 | 1.452315 |
| N3 | C17 | 1.453073 |
| N3 | C16 | 1.448355 |
| C4 | H22 | 1.100945 |
| C4 | C6 | 1.532432 |
| C4 | C7 | 1.532209 |
| C4 | C8 | 1.551612 |
| C5 | C9 | 1.517871 |
| C5 | C10 | 1.528865 |
| C6 | C9 | 1.526269 |
| C6 | H23 | 1.091156 |
| C6 | H24 | 1.093304 |
| C7 | H25 | 1.093617 |
| C7 | H26 | 1.091071 |
| C7 | C10 | 1.525679 |
| C8 | C15 | 1.530237 |
| C8 | C14 | 1.532596 |
| C8 | C13 | 1.532456 |
| C9 | H28 | 1.094149 |
| C9 | H27 | 1.092303 |
| C10 | H30 | 1.094241 |
| C10 | H29 | 1.094596 |
| C11 | H31 | 1.097233 |
| C11 | C12 | 1.530588 |
| C11 | C16 | 1.521029 |
| C12 | H32 | 1.098195 |
| C12 | H33 | 1.089917 |
| C13 | H35 | 1.090123 |
| C13 | H36 | 1.092492 |
| C13 | H34 | 1.091822 |
| C14 | H37 | 1.092667 |
| C14 | H38 | 1.091803 |
| C14 | H39 | 1.090144 |
| C15 | H41 | 1.090738 |
| C15 | H40 | 1.090818 |
| C15 | H42 | 1.091961 |
| C16 | H44 | 1.101787 |
| C16 | H43 | 1.093027 |
| C17 | C19 | 1.525312 |
| C17 | H45 | 1.094266 |
| C17 | H46 | 1.101715 |
| C18 | C20 | 1.527625 |
| C18 | H47 | 1.093085 |
| C18 | H48 | 1.092802 |
| C19 | H49 | 1.093825 |
| C19 | C21 | 1.520580 |
| C19 | H50 | 1.093349 |
| C20 | H52 | 1.090440 |
| C20 | H53 | 1.090561 |
| C20 | H51 | 1.090773 |
| C21 | H54 | 1.089974 |
| C21 | H55 | 1.091588 |
| C21 | H56 | 1.089044 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29513288 | Eh |
| Nuclear Repulsion | 1897.40762335 | Eh |
| Electronic Energy | -2809.70275623 | Eh |
| One Electron Energy | -5007.78482307 | Eh |
| Two Electron Energy | 2198.08206684 | Eh |
| Potential Energy | -1820.13107388 | Eh |
| Kinetic Energy | 907.83594100 | Eh |
| Virial Ratio | 2.00491189 | |
| Dispersion correction | -0.029390741 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.48142 | -2.94041 | -0.45899 |
| y | -11.56045 | 11.12104 | -0.43941 |
| z | -0.60543 | 0.52536 | -0.08007 |
| μ [Debye] | 1.62788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29513288 | Eh |
| Final Single Point Energy | -912.32452362 | |
| Nuclear Repulsion | 1897.40762335 | Eh |
| Dispersion correction | -0.029390741 | Eh |
Report data
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