GENERAL INFO
| Title: | spiroxamine_CONF594_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434025 |
| 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 | 1.413626 |
| O1 | C5 | 1.420266 |
| O2 | C12 | 1.407854 |
| O2 | C5 | 1.405548 |
| N3 | C16 | 1.453671 |
| N3 | C18 | 1.452289 |
| N3 | C17 | 1.454492 |
| C4 | H22 | 1.100998 |
| C4 | C6 | 1.532048 |
| C4 | C7 | 1.532125 |
| C4 | C8 | 1.552536 |
| C5 | C9 | 1.525712 |
| C5 | C10 | 1.520568 |
| C6 | H23 | 1.091459 |
| C6 | H24 | 1.093405 |
| C6 | C9 | 1.525786 |
| C7 | C10 | 1.525430 |
| C7 | H26 | 1.091115 |
| C7 | H25 | 1.093538 |
| C8 | C13 | 1.530458 |
| C8 | C15 | 1.532457 |
| C8 | C14 | 1.532607 |
| C9 | H27 | 1.093676 |
| C9 | H28 | 1.094312 |
| C10 | H30 | 1.093038 |
| C10 | H29 | 1.094330 |
| C11 | H31 | 1.092608 |
| C11 | C12 | 1.519375 |
| C11 | C16 | 1.530735 |
| C12 | H33 | 1.098226 |
| C12 | H32 | 1.088578 |
| C13 | H34 | 1.091977 |
| C13 | H36 | 1.090797 |
| C13 | H35 | 1.090820 |
| C14 | H38 | 1.090006 |
| C14 | H39 | 1.091831 |
| C14 | H37 | 1.092288 |
| C15 | H42 | 1.091985 |
| C15 | H41 | 1.090380 |
| C15 | H40 | 1.092905 |
| C16 | H43 | 1.092847 |
| C16 | H44 | 1.099757 |
| C17 | H45 | 1.093531 |
| C17 | H46 | 1.104154 |
| C17 | C19 | 1.522721 |
| C18 | H48 | 1.092702 |
| C18 | H47 | 1.104147 |
| C18 | C20 | 1.518641 |
| C19 | H50 | 1.093213 |
| C19 | H49 | 1.092922 |
| C19 | C21 | 1.521965 |
| C20 | H53 | 1.090180 |
| C20 | H51 | 1.090416 |
| C20 | H52 | 1.090329 |
| C21 | H54 | 1.089668 |
| C21 | H56 | 1.091373 |
| C21 | H55 | 1.091283 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29608606 | Eh |
| Nuclear Repulsion | 1895.56003528 | Eh |
| Electronic Energy | -2807.85612135 | Eh |
| One Electron Energy | -5004.20976494 | Eh |
| Two Electron Energy | 2196.35364359 | Eh |
| Potential Energy | -1820.12851192 | Eh |
| Kinetic Energy | 907.83242586 | Eh |
| Virial Ratio | 2.00491683 | |
| Dispersion correction | -0.028925588 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.65239 | -4.01556 | -0.36318 |
| y | -7.00562 | 6.88733 | -0.11829 |
| z | -1.34059 | 1.17527 | -0.16532 |
| μ [Debye] | 1.05789 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29608606 | Eh |
| Final Single Point Energy | -912.32501165 | |
| Nuclear Repulsion | 1895.56003528 | Eh |
| Dispersion correction | -0.028925588 | Eh |
Report data
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