GENERAL INFO
| Title: | spiroxamine_CONF34_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434079 |
| 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 | 1.413321 |
| O1 | C5 | 1.414814 |
| O2 | C12 | 1.401186 |
| O2 | C5 | 1.402906 |
| N3 | C16 | 1.444230 |
| N3 | C17 | 1.451619 |
| N3 | C18 | 1.454190 |
| C4 | C7 | 1.532113 |
| C4 | H22 | 1.101006 |
| C4 | C6 | 1.532049 |
| C4 | C8 | 1.552466 |
| C5 | C9 | 1.517536 |
| C5 | C10 | 1.527446 |
| C6 | C9 | 1.526079 |
| C6 | H23 | 1.090936 |
| C6 | H24 | 1.093434 |
| C7 | C10 | 1.525833 |
| C7 | H25 | 1.093228 |
| C7 | H26 | 1.091293 |
| C8 | C14 | 1.533102 |
| C8 | C13 | 1.531033 |
| C8 | C15 | 1.532301 |
| C9 | H28 | 1.094293 |
| C9 | H27 | 1.092387 |
| C10 | H30 | 1.094415 |
| C10 | H29 | 1.094357 |
| C11 | H31 | 1.096671 |
| C11 | C16 | 1.520275 |
| C11 | C12 | 1.533069 |
| C12 | H32 | 1.100217 |
| C12 | H33 | 1.090865 |
| C13 | H34 | 1.091113 |
| C13 | H35 | 1.090899 |
| C13 | H36 | 1.091987 |
| C14 | H37 | 1.091801 |
| C14 | H38 | 1.092573 |
| C14 | H39 | 1.090075 |
| C15 | H40 | 1.092486 |
| C15 | H42 | 1.091805 |
| C15 | H41 | 1.090176 |
| C16 | H44 | 1.104542 |
| C16 | H43 | 1.094360 |
| C17 | H46 | 1.103352 |
| C17 | H45 | 1.093810 |
| C17 | C19 | 1.524601 |
| C18 | C20 | 1.526782 |
| C18 | H48 | 1.089182 |
| C18 | H47 | 1.093462 |
| C19 | H49 | 1.092126 |
| C19 | H50 | 1.093516 |
| C19 | C21 | 1.522169 |
| C20 | H53 | 1.091054 |
| C20 | H51 | 1.090299 |
| C20 | H52 | 1.091229 |
| C21 | H54 | 1.089751 |
| C21 | H55 | 1.091306 |
| C21 | H56 | 1.091290 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29501596 | Eh |
| Nuclear Repulsion | 1915.20525210 | Eh |
| Electronic Energy | -2827.50026807 | Eh |
| One Electron Energy | -5043.38243677 | Eh |
| Two Electron Energy | 2215.88216870 | Eh |
| Potential Energy | -1820.12553308 | Eh |
| Kinetic Energy | 907.83051711 | Eh |
| Virial Ratio | 2.00491777 | |
| Dispersion correction | -0.030045156 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.92261 | -2.13014 | -0.20753 |
| y | -16.43572 | 16.16518 | -0.27055 |
| z | 0.38939 | -0.07841 | 0.31098 |
| μ [Debye] | 1.17301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29501596 | Eh |
| Final Single Point Energy | -912.32506112 | |
| Nuclear Repulsion | 1915.2052521 | Eh |
| Dispersion correction | -0.030045156 | Eh |
Report data
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