GENERAL INFO
| Title: | spiroxamine_CONF46_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434053 |
| 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 | 1.412012 |
| O1 | C5 | 1.415862 |
| O2 | C12 | 1.402339 |
| O2 | C5 | 1.403632 |
| N3 | C18 | 1.447848 |
| N3 | C16 | 1.443040 |
| N3 | C17 | 1.452858 |
| C4 | H22 | 1.101033 |
| C4 | C7 | 1.532003 |
| C4 | C6 | 1.532589 |
| C4 | C8 | 1.552311 |
| C5 | C10 | 1.526885 |
| C5 | C9 | 1.517813 |
| C6 | H24 | 1.093718 |
| C6 | H23 | 1.090862 |
| C6 | C9 | 1.526515 |
| C7 | H26 | 1.091279 |
| C7 | C10 | 1.525063 |
| C7 | H25 | 1.093537 |
| C8 | C15 | 1.532691 |
| C8 | C13 | 1.530984 |
| C8 | C14 | 1.532303 |
| C9 | H27 | 1.092548 |
| C9 | H28 | 1.094291 |
| C10 | H30 | 1.094274 |
| C10 | H29 | 1.094380 |
| C11 | H31 | 1.097218 |
| C11 | C12 | 1.529138 |
| C11 | C16 | 1.521881 |
| C12 | H32 | 1.100666 |
| C12 | H33 | 1.091007 |
| C13 | H35 | 1.091029 |
| C13 | H36 | 1.091888 |
| C13 | H34 | 1.090802 |
| C14 | H37 | 1.090188 |
| C14 | H38 | 1.091803 |
| C14 | H39 | 1.092693 |
| C15 | H42 | 1.092480 |
| C15 | H41 | 1.091698 |
| C15 | H40 | 1.090167 |
| C16 | H44 | 1.102983 |
| C16 | H43 | 1.095808 |
| C17 | H46 | 1.101016 |
| C17 | H45 | 1.089437 |
| C17 | C19 | 1.526127 |
| C18 | H47 | 1.094541 |
| C18 | H48 | 1.092914 |
| C18 | C20 | 1.528362 |
| C19 | H49 | 1.094309 |
| C19 | C21 | 1.521052 |
| C19 | H50 | 1.093888 |
| C20 | H52 | 1.090699 |
| C20 | H53 | 1.090443 |
| C20 | H51 | 1.091098 |
| C21 | H56 | 1.090599 |
| C21 | H54 | 1.091275 |
| C21 | H55 | 1.089093 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29429081 | Eh |
| Nuclear Repulsion | 1940.66165959 | Eh |
| Electronic Energy | -2852.95595040 | Eh |
| One Electron Energy | -5094.45293364 | Eh |
| Two Electron Energy | 2241.49698323 | Eh |
| Potential Energy | -1820.12591654 | Eh |
| Kinetic Energy | 907.83162573 | Eh |
| Virial Ratio | 2.00491574 | |
| Dispersion correction | -0.030597705 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.30506 | -3.61696 | -0.31190 |
| y | -15.97851 | 15.91667 | -0.06185 |
| z | 1.74693 | -1.30518 | 0.44175 |
| μ [Debye] | 1.38347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29429081 | Eh |
| Final Single Point Energy | -912.32488852 | |
| Nuclear Repulsion | 1940.66165959 | Eh |
| Dispersion correction | -0.030597705 | Eh |
Report data
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