GENERAL INFO
| Title: | spiroxamine_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434015 |
| 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 | C5 | 1.416189 |
| O1 | C11 | 1.413419 |
| O2 | C5 | 1.403174 |
| O2 | C12 | 1.400336 |
| N3 | C18 | 1.452951 |
| N3 | C17 | 1.450883 |
| N3 | C16 | 1.442909 |
| C4 | C7 | 1.532356 |
| C4 | H22 | 1.101007 |
| C4 | C6 | 1.532702 |
| C4 | C8 | 1.552177 |
| C5 | C10 | 1.528470 |
| C5 | C9 | 1.517932 |
| C6 | H23 | 1.091024 |
| C6 | C9 | 1.525587 |
| C6 | H24 | 1.093430 |
| C7 | H26 | 1.091230 |
| C7 | C10 | 1.526060 |
| C7 | H25 | 1.093428 |
| C8 | C14 | 1.533067 |
| C8 | C15 | 1.530407 |
| C8 | C13 | 1.532696 |
| C9 | H28 | 1.094309 |
| C9 | H27 | 1.092378 |
| C10 | H29 | 1.094422 |
| C10 | H30 | 1.094297 |
| C11 | H31 | 1.097255 |
| C11 | C12 | 1.531250 |
| C11 | C16 | 1.519221 |
| C12 | H33 | 1.090826 |
| C12 | H32 | 1.100381 |
| C13 | H36 | 1.090112 |
| C13 | H35 | 1.091824 |
| C13 | H34 | 1.092540 |
| C14 | H37 | 1.092567 |
| C14 | H38 | 1.091758 |
| C14 | H39 | 1.090215 |
| C15 | H41 | 1.090757 |
| C15 | H42 | 1.091962 |
| C15 | H40 | 1.091026 |
| C16 | H44 | 1.104634 |
| C16 | H43 | 1.094383 |
| C17 | H46 | 1.102540 |
| C17 | C19 | 1.526948 |
| C17 | H45 | 1.093881 |
| C18 | C20 | 1.527168 |
| C18 | H47 | 1.093267 |
| C18 | H48 | 1.089994 |
| C19 | C21 | 1.520518 |
| C19 | H50 | 1.093412 |
| C19 | H49 | 1.093829 |
| C20 | H51 | 1.090248 |
| C20 | H52 | 1.091240 |
| C20 | H53 | 1.090934 |
| C21 | H56 | 1.088961 |
| C21 | H54 | 1.090153 |
| C21 | H55 | 1.091575 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29524049 | Eh |
| Nuclear Repulsion | 1923.57063172 | Eh |
| Electronic Energy | -2835.86587221 | Eh |
| One Electron Energy | -5060.13462324 | Eh |
| Two Electron Energy | 2224.26875102 | Eh |
| Potential Energy | -1820.12632107 | Eh |
| Kinetic Energy | 907.83108057 | Eh |
| Virial Ratio | 2.00491739 | |
| Dispersion correction | -0.030408901 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.23894 | -3.38726 | -0.14832 |
| y | -14.43292 | 14.20276 | -0.23016 |
| z | 0.64940 | -0.27539 | 0.37401 |
| μ [Debye] | 1.17818 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29524049 | Eh |
| Final Single Point Energy | -912.32564939 | |
| Nuclear Repulsion | 1923.57063172 | Eh |
| Dispersion correction | -0.030408901 | Eh |
Report data
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