GENERAL INFO
| Title: | spiroxamine_CONF208_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434111 |
| 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 | 1.412227 |
| O1 | C5 | 1.416096 |
| O2 | C12 | 1.402138 |
| O2 | C5 | 1.408013 |
| N3 | C18 | 1.455384 |
| N3 | C17 | 1.451933 |
| N3 | C16 | 1.445583 |
| C4 | H22 | 1.101013 |
| C4 | C6 | 1.532384 |
| C4 | C7 | 1.532128 |
| C4 | C8 | 1.552369 |
| C5 | C10 | 1.524228 |
| C5 | C9 | 1.520772 |
| C6 | H23 | 1.090921 |
| C6 | C9 | 1.526449 |
| C6 | H24 | 1.093951 |
| C7 | H26 | 1.091417 |
| C7 | C10 | 1.524780 |
| C7 | H25 | 1.093517 |
| C8 | C15 | 1.530485 |
| C8 | C14 | 1.532273 |
| C8 | C13 | 1.532674 |
| C9 | H27 | 1.092970 |
| C9 | H28 | 1.094476 |
| C10 | H29 | 1.094263 |
| C10 | H30 | 1.093650 |
| C11 | H31 | 1.098855 |
| C11 | C12 | 1.522491 |
| C11 | C16 | 1.519221 |
| C12 | H33 | 1.091265 |
| C12 | H32 | 1.100771 |
| C13 | H34 | 1.091788 |
| C13 | H35 | 1.090071 |
| C13 | H36 | 1.092595 |
| C14 | H39 | 1.092427 |
| C14 | H38 | 1.090193 |
| C14 | H37 | 1.091867 |
| C15 | H41 | 1.090710 |
| C15 | H40 | 1.091991 |
| C15 | H42 | 1.091132 |
| C16 | H44 | 1.103674 |
| C16 | H43 | 1.093984 |
| C17 | C19 | 1.524836 |
| C17 | H46 | 1.103437 |
| C17 | H45 | 1.092334 |
| C18 | H48 | 1.102954 |
| C18 | C20 | 1.520089 |
| C18 | H47 | 1.088113 |
| C19 | H49 | 1.094321 |
| C19 | H50 | 1.093527 |
| C19 | C21 | 1.521103 |
| C20 | H53 | 1.089773 |
| C20 | H51 | 1.090686 |
| C20 | H52 | 1.090933 |
| C21 | H56 | 1.091865 |
| C21 | H55 | 1.090430 |
| C21 | H54 | 1.088939 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29633032 | Eh |
| Nuclear Repulsion | 1902.56724625 | Eh |
| Electronic Energy | -2814.86357657 | Eh |
| One Electron Energy | -5018.15749373 | Eh |
| Two Electron Energy | 2203.29391716 | Eh |
| Potential Energy | -1820.12961446 | Eh |
| Kinetic Energy | 907.83328414 | Eh |
| Virial Ratio | 2.00491615 | |
| Dispersion correction | -0.029000800 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.00588 | -2.21264 | -0.20676 |
| y | -14.03811 | 13.92058 | -0.11752 |
| z | -2.92551 | 3.24772 | 0.32220 |
| μ [Debye] | 1.01791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29633032 | Eh |
| Final Single Point Energy | -912.32533112 | |
| Nuclear Repulsion | 1902.56724625 | Eh |
| Dispersion correction | -0.029000800 | Eh |
Report data
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