GENERAL INFO
| Title: | spiroxamine_CONF206_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434113 |
| 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 | 1.411058 |
| O1 | C5 | 1.406138 |
| O2 | C12 | 1.404713 |
| O2 | C5 | 1.415083 |
| N3 | C17 | 1.449770 |
| N3 | C16 | 1.445940 |
| N3 | C18 | 1.454161 |
| C4 | H22 | 1.100966 |
| C4 | C6 | 1.532589 |
| C4 | C7 | 1.532280 |
| C4 | C8 | 1.552866 |
| C5 | C10 | 1.519118 |
| C5 | C9 | 1.525569 |
| C6 | H24 | 1.093597 |
| C6 | H23 | 1.091250 |
| C6 | C9 | 1.525222 |
| C7 | H26 | 1.091147 |
| C7 | C10 | 1.526190 |
| C7 | H25 | 1.093685 |
| C8 | C14 | 1.532952 |
| C8 | C15 | 1.530284 |
| C8 | C13 | 1.532436 |
| C9 | H27 | 1.093942 |
| C9 | H28 | 1.094270 |
| C10 | H29 | 1.093948 |
| C10 | H30 | 1.092751 |
| C11 | H31 | 1.099564 |
| C11 | C12 | 1.525261 |
| C11 | C16 | 1.518892 |
| C12 | H32 | 1.099014 |
| C12 | H33 | 1.092627 |
| C13 | H36 | 1.090173 |
| C13 | H35 | 1.091828 |
| C13 | H34 | 1.092491 |
| C14 | H37 | 1.092607 |
| C14 | H38 | 1.091761 |
| C14 | H39 | 1.090208 |
| C15 | H42 | 1.090738 |
| C15 | H40 | 1.091979 |
| C15 | H41 | 1.091002 |
| C16 | H43 | 1.095078 |
| C16 | H44 | 1.103338 |
| C17 | H45 | 1.095168 |
| C17 | H46 | 1.093583 |
| C17 | C19 | 1.530587 |
| C18 | C20 | 1.519273 |
| C18 | H47 | 1.088648 |
| C18 | H48 | 1.102646 |
| C19 | H49 | 1.093831 |
| C19 | H50 | 1.093435 |
| C19 | C21 | 1.521986 |
| C20 | H53 | 1.090018 |
| C20 | H52 | 1.090353 |
| C20 | H51 | 1.090616 |
| C21 | H55 | 1.091530 |
| C21 | H56 | 1.091501 |
| C21 | H54 | 1.089754 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29584118 | Eh |
| Nuclear Repulsion | 1892.25026999 | Eh |
| Electronic Energy | -2804.54611116 | Eh |
| One Electron Energy | -4997.49157573 | Eh |
| Two Electron Energy | 2192.94546456 | Eh |
| Potential Energy | -1820.12533410 | Eh |
| Kinetic Energy | 907.82949292 | Eh |
| Virial Ratio | 2.00491981 | |
| Dispersion correction | -0.028528573 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.47525 | -0.79652 | -0.32127 |
| y | -16.61354 | 16.40134 | -0.21220 |
| z | -2.52272 | 2.57255 | 0.04983 |
| μ [Debye] | 0.98682 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29584118 | Eh |
| Final Single Point Energy | -912.32436975 | |
| Nuclear Repulsion | 1892.25026999 | Eh |
| Dispersion correction | -0.028528573 | Eh |
Report data
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