GENERAL INFO
| Title: | spiroxamine_CONF766_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434010 |
| 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 | 1.408205 |
| O1 | C5 | 1.415355 |
| O2 | C12 | 1.406066 |
| O2 | C5 | 1.408214 |
| N3 | C18 | 1.451838 |
| N3 | C17 | 1.452988 |
| N3 | C16 | 1.451292 |
| C4 | H22 | 1.101080 |
| C4 | C6 | 1.532200 |
| C4 | C7 | 1.532525 |
| C4 | C8 | 1.552303 |
| C5 | C10 | 1.523587 |
| C5 | C9 | 1.522174 |
| C6 | H23 | 1.091275 |
| C6 | C9 | 1.524632 |
| C6 | H24 | 1.093381 |
| C7 | H25 | 1.093435 |
| C7 | H26 | 1.091154 |
| C7 | C10 | 1.526331 |
| C8 | C13 | 1.532476 |
| C8 | C15 | 1.530366 |
| C8 | C14 | 1.532768 |
| C9 | H27 | 1.093179 |
| C9 | H28 | 1.094573 |
| C10 | H30 | 1.094033 |
| C10 | H29 | 1.094426 |
| C11 | H31 | 1.101702 |
| C11 | C16 | 1.522741 |
| C11 | C12 | 1.520980 |
| C12 | H32 | 1.095353 |
| C12 | H33 | 1.091565 |
| C13 | H36 | 1.092562 |
| C13 | H35 | 1.090085 |
| C13 | H34 | 1.091840 |
| C14 | H38 | 1.092489 |
| C14 | H39 | 1.091701 |
| C14 | H37 | 1.090040 |
| C15 | H42 | 1.090654 |
| C15 | H41 | 1.090882 |
| C15 | H40 | 1.092118 |
| C16 | H44 | 1.098013 |
| C16 | H43 | 1.094228 |
| C17 | H46 | 1.104512 |
| C17 | H45 | 1.094329 |
| C17 | C19 | 1.524715 |
| C18 | C20 | 1.518213 |
| C18 | H48 | 1.103412 |
| C18 | H47 | 1.090703 |
| C19 | H50 | 1.093237 |
| C19 | H49 | 1.092801 |
| C19 | C21 | 1.520621 |
| C20 | H53 | 1.089612 |
| C20 | H52 | 1.088515 |
| C20 | H51 | 1.090008 |
| C21 | H54 | 1.090060 |
| C21 | H56 | 1.089537 |
| C21 | H55 | 1.091525 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29396685 | Eh |
| Nuclear Repulsion | 1948.50119084 | Eh |
| Electronic Energy | -2860.79515769 | Eh |
| One Electron Energy | -5110.25359802 | Eh |
| Two Electron Energy | 2249.45844033 | Eh |
| Potential Energy | -1820.13110875 | Eh |
| Kinetic Energy | 907.83714190 | Eh |
| Virial Ratio | 2.00490928 | |
| Dispersion correction | -0.031564131 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.76096 | -5.35524 | -0.59428 |
| y | -13.18572 | 13.04977 | -0.13595 |
| z | -1.48409 | 1.24108 | -0.24301 |
| μ [Debye] | 1.66814 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29396685 | Eh |
| Final Single Point Energy | -912.32553098 | |
| Nuclear Repulsion | 1948.50119084 | Eh |
| Dispersion correction | -0.031564131 | Eh |
Report data
This HTML file
