GENERAL INFO
| Title: | spiroxamine_CONF90_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/433992 |
| 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 | 1.419419 |
| O1 | C11 | 1.412249 |
| O2 | C5 | 1.402483 |
| O2 | C12 | 1.406971 |
| N3 | C18 | 1.453192 |
| N3 | C17 | 1.452347 |
| N3 | C16 | 1.449606 |
| C4 | C7 | 1.532449 |
| C4 | H22 | 1.101092 |
| C4 | C6 | 1.532270 |
| C4 | C8 | 1.551891 |
| C5 | C9 | 1.526814 |
| C5 | C10 | 1.519693 |
| C6 | H23 | 1.091058 |
| C6 | C9 | 1.525400 |
| C6 | H24 | 1.093538 |
| C7 | H26 | 1.091108 |
| C7 | C10 | 1.525743 |
| C7 | H25 | 1.093551 |
| C8 | C15 | 1.532396 |
| C8 | C13 | 1.530084 |
| C8 | C14 | 1.532410 |
| C9 | H28 | 1.094483 |
| C9 | H27 | 1.093763 |
| C10 | H29 | 1.094292 |
| C10 | H30 | 1.092947 |
| C11 | C12 | 1.524238 |
| C11 | C16 | 1.525905 |
| C11 | H31 | 1.095577 |
| C12 | H33 | 1.097754 |
| C12 | H32 | 1.090184 |
| C13 | H36 | 1.091984 |
| C13 | H35 | 1.090873 |
| C13 | H34 | 1.090769 |
| C14 | H39 | 1.090098 |
| C14 | H37 | 1.091712 |
| C14 | H38 | 1.092570 |
| C15 | H41 | 1.090089 |
| C15 | H42 | 1.091736 |
| C15 | H40 | 1.092569 |
| C16 | H44 | 1.101217 |
| C16 | H43 | 1.092891 |
| C17 | H45 | 1.093240 |
| C17 | H46 | 1.103835 |
| C17 | C19 | 1.522790 |
| C18 | C20 | 1.519378 |
| C18 | H47 | 1.091521 |
| C18 | H48 | 1.102525 |
| C19 | H49 | 1.092432 |
| C19 | C21 | 1.522010 |
| C19 | H50 | 1.093201 |
| C20 | H52 | 1.089785 |
| C20 | H51 | 1.090512 |
| C20 | H53 | 1.090356 |
| C21 | H56 | 1.089623 |
| C21 | H54 | 1.091296 |
| C21 | H55 | 1.091360 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29779416 | Eh |
| Nuclear Repulsion | 1867.62456769 | Eh |
| Electronic Energy | -2779.92236185 | Eh |
| One Electron Energy | -4948.29826361 | Eh |
| Two Electron Energy | 2168.37590176 | Eh |
| Potential Energy | -1820.13381646 | Eh |
| Kinetic Energy | 907.83602230 | Eh |
| Virial Ratio | 2.00491473 | |
| Dispersion correction | -0.028139376 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.51434 | -1.88972 | -0.37539 |
| y | -7.47689 | 7.23251 | -0.24438 |
| z | 0.20403 | -0.29829 | -0.09426 |
| μ [Debye] | 1.16347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29779416 | Eh |
| Final Single Point Energy | -912.32593353 | |
| Nuclear Repulsion | 1867.62456769 | Eh |
| Dispersion correction | -0.028139376 | Eh |
Report data
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