GENERAL INFO
| Title: | spiroxamine_CONF430_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434059 |
| 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 | 1.411828 |
| O1 | C5 | 1.416531 |
| O2 | C12 | 1.404588 |
| O2 | C5 | 1.402283 |
| N3 | C16 | 1.452612 |
| N3 | C18 | 1.449569 |
| N3 | C17 | 1.447746 |
| C4 | C7 | 1.532210 |
| C4 | H22 | 1.101011 |
| C4 | C6 | 1.532373 |
| C4 | C8 | 1.551766 |
| C5 | C10 | 1.527523 |
| C5 | C9 | 1.518554 |
| C6 | H23 | 1.091161 |
| C6 | C9 | 1.526334 |
| C6 | H24 | 1.093673 |
| C7 | C10 | 1.525325 |
| C7 | H26 | 1.091185 |
| C7 | H25 | 1.093511 |
| C8 | C15 | 1.532823 |
| C8 | C13 | 1.530318 |
| C8 | C14 | 1.532686 |
| C9 | H28 | 1.094260 |
| C9 | H27 | 1.092502 |
| C10 | H30 | 1.094357 |
| C10 | H29 | 1.094467 |
| C11 | C16 | 1.521232 |
| C11 | C12 | 1.528386 |
| C11 | H31 | 1.097153 |
| C12 | H32 | 1.099927 |
| C12 | H33 | 1.089268 |
| C13 | H34 | 1.092102 |
| C13 | H36 | 1.091063 |
| C13 | H35 | 1.090828 |
| C14 | H38 | 1.090261 |
| C14 | H39 | 1.091735 |
| C14 | H37 | 1.092641 |
| C15 | H40 | 1.091724 |
| C15 | H42 | 1.090264 |
| C15 | H41 | 1.092560 |
| C16 | H43 | 1.096032 |
| C16 | H44 | 1.097059 |
| C17 | H46 | 1.094801 |
| C17 | C19 | 1.522704 |
| C17 | H45 | 1.103924 |
| C18 | H47 | 1.093028 |
| C18 | H48 | 1.093899 |
| C18 | C20 | 1.527431 |
| C19 | H49 | 1.093685 |
| C19 | C21 | 1.522040 |
| C19 | H50 | 1.092903 |
| C20 | H51 | 1.090732 |
| C20 | H52 | 1.090440 |
| C20 | H53 | 1.091440 |
| C21 | H55 | 1.089626 |
| C21 | H56 | 1.091321 |
| C21 | H54 | 1.091378 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29492000 | Eh |
| Nuclear Repulsion | 1875.12577127 | Eh |
| Electronic Energy | -2787.42069127 | Eh |
| One Electron Energy | -4963.27700476 | Eh |
| Two Electron Energy | 2175.85631349 | Eh |
| Potential Energy | -1820.13013005 | Eh |
| Kinetic Energy | 907.83521005 | Eh |
| Virial Ratio | 2.00491247 | |
| Dispersion correction | -0.028297011 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.63151 | -2.09009 | -0.45858 |
| y | -12.21420 | 11.89551 | -0.31869 |
| z | 3.53835 | -3.19964 | 0.33871 |
| μ [Debye] | 1.66013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29492 | Eh |
| Final Single Point Energy | -912.32321701 | |
| Nuclear Repulsion | 1875.12577127 | Eh |
| Dispersion correction | -0.028297011 | Eh |
Report data
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