GENERAL INFO
| Title: | spiroxamine_CONF521_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434040 |
| 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 | 1.412616 |
| O1 | C5 | 1.417879 |
| O2 | C12 | 1.403945 |
| O2 | C5 | 1.405494 |
| N3 | C16 | 1.444454 |
| N3 | C18 | 1.450177 |
| N3 | C17 | 1.458172 |
| C4 | C7 | 1.531865 |
| C4 | H22 | 1.101015 |
| C4 | C6 | 1.532000 |
| C4 | C8 | 1.551127 |
| C5 | C10 | 1.521893 |
| C5 | C9 | 1.524803 |
| C6 | H23 | 1.091061 |
| C6 | C9 | 1.526080 |
| C6 | H24 | 1.093525 |
| C7 | H26 | 1.091232 |
| C7 | C10 | 1.525235 |
| C7 | H25 | 1.094101 |
| C8 | C15 | 1.532563 |
| C8 | C13 | 1.529827 |
| C8 | C14 | 1.533151 |
| C9 | H28 | 1.094336 |
| C9 | H27 | 1.093620 |
| C10 | H30 | 1.093224 |
| C10 | H29 | 1.094363 |
| C11 | C12 | 1.526931 |
| C11 | H31 | 1.094196 |
| C11 | C16 | 1.526830 |
| C12 | H33 | 1.097953 |
| C12 | H32 | 1.091862 |
| C13 | H34 | 1.090950 |
| C13 | H35 | 1.090828 |
| C13 | H36 | 1.091970 |
| C14 | H38 | 1.090009 |
| C14 | H39 | 1.091649 |
| C14 | H37 | 1.092471 |
| C15 | H41 | 1.092458 |
| C15 | H40 | 1.091802 |
| C15 | H42 | 1.090120 |
| C16 | H44 | 1.104001 |
| C16 | H43 | 1.094137 |
| C17 | H45 | 1.094174 |
| C17 | H46 | 1.098195 |
| C17 | C19 | 1.523117 |
| C18 | H47 | 1.103839 |
| C18 | H48 | 1.092731 |
| C18 | C20 | 1.519754 |
| C19 | C21 | 1.521511 |
| C19 | H49 | 1.091216 |
| C19 | H50 | 1.092744 |
| C20 | H51 | 1.089747 |
| C20 | H53 | 1.090417 |
| C20 | H52 | 1.090369 |
| C21 | H55 | 1.091640 |
| C21 | H56 | 1.089872 |
| C21 | H54 | 1.091593 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29303002 | Eh |
| Nuclear Repulsion | 1948.76730424 | Eh |
| Electronic Energy | -2861.06033426 | Eh |
| One Electron Energy | -5110.64201557 | Eh |
| Two Electron Energy | 2249.58168131 | Eh |
| Potential Energy | -1820.12422628 | Eh |
| Kinetic Energy | 907.83119627 | Eh |
| Virial Ratio | 2.00491483 | |
| Dispersion correction | -0.031395448 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.13799 | -4.37643 | -0.23844 |
| y | -17.69296 | 17.83294 | 0.13998 |
| z | 0.07532 | -0.08931 | -0.01399 |
| μ [Debye] | 0.70369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29303002 | Eh |
| Final Single Point Energy | -912.32442546 | |
| Nuclear Repulsion | 1948.76730424 | Eh |
| Dispersion correction | -0.031395448 | Eh |
Report data
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