GENERAL INFO
| Title: | Spiropidion_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346938 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H27ClN2O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.730005 |
| O2 | C12 | 1.357855 |
| O2 | C21 | 1.353228 |
| O3 | N8 | 1.411956 |
| O3 | C22 | 1.404675 |
| O4 | C16 | 1.209691 |
| O5 | C21 | 1.311370 |
| O5 | C28 | 1.436782 |
| O6 | C21 | 1.192415 |
| N7 | C16 | 1.365798 |
| N7 | C9 | 1.454095 |
| N7 | C17 | 1.435460 |
| N8 | C13 | 1.451904 |
| N8 | C14 | 1.451609 |
| C9 | C11 | 1.540619 |
| C9 | C10 | 1.539013 |
| C9 | C12 | 1.503107 |
| C10 | H31 | 1.092840 |
| C10 | H30 | 1.092085 |
| C10 | C13 | 1.528445 |
| C11 | H33 | 1.091907 |
| C11 | H32 | 1.092295 |
| C11 | C14 | 1.528826 |
| C12 | C15 | 1.329136 |
| C13 | H34 | 1.091205 |
| C13 | H35 | 1.091538 |
| C14 | H36 | 1.091361 |
| C14 | H37 | 1.091015 |
| C15 | C18 | 1.469078 |
| C15 | C16 | 1.484645 |
| C17 | H39 | 1.086872 |
| C17 | H38 | 1.091304 |
| C17 | H40 | 1.091964 |
| C18 | C20 | 1.399620 |
| C18 | C19 | 1.401140 |
| C19 | C23 | 1.388297 |
| C19 | C25 | 1.498256 |
| C20 | C24 | 1.390832 |
| C20 | C26 | 1.501839 |
| C22 | H41 | 1.090298 |
| C22 | H43 | 1.094229 |
| C22 | H42 | 1.094447 |
| C23 | C27 | 1.383202 |
| C23 | H44 | 1.081926 |
| C24 | C27 | 1.381070 |
| C24 | H45 | 1.082021 |
| C25 | H47 | 1.090026 |
| C25 | H48 | 1.089795 |
| C25 | H46 | 1.088928 |
| C26 | H51 | 1.089743 |
| C26 | H49 | 1.089048 |
| C26 | H50 | 1.091027 |
| C28 | C29 | 1.512511 |
| C28 | H53 | 1.091159 |
| C28 | H52 | 1.088649 |
| C29 | H56 | 1.089007 |
| C29 | H55 | 1.090294 |
| C29 | H54 | 1.089370 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43710893 | Eh |
| Nuclear Repulsion | 3250.83444928 | Eh |
| Electronic Energy | -5013.27155821 | Eh |
| One Electron Energy | -8877.61240787 | Eh |
| Two Electron Energy | 3864.34084965 | Eh |
| Potential Energy | -3518.67766382 | Eh |
| Kinetic Energy | 1756.24055489 | Eh |
| Virial Ratio | 2.00352831 | |
| Dispersion correction | -0.037582993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.36993 | 32.93777 | -1.43216 |
| y | -6.87471 | 5.25150 | -1.62321 |
| z | -1.47167 | 1.64518 | 0.17350 |
| μ [Debye] | 5.51986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.43710893 | Eh |
| Final Single Point Energy | -1762.47469193 | |
| Nuclear Repulsion | 3250.83444928 | Eh |
| Dispersion correction | -0.037582993 | Eh |
Report data
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