GENERAL INFO
| Title: | Spiropidion_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346926 |
| 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 | 1.730436 |
| O2 | C12 | 1.359576 |
| O2 | C21 | 1.351302 |
| O3 | N8 | 1.412167 |
| O3 | C22 | 1.404175 |
| O4 | C16 | 1.209571 |
| O5 | C21 | 1.311915 |
| O5 | C28 | 1.435570 |
| O6 | C21 | 1.192814 |
| N7 | C16 | 1.365648 |
| N7 | C17 | 1.435489 |
| N7 | C9 | 1.454255 |
| N8 | C14 | 1.452943 |
| N8 | C13 | 1.451660 |
| C9 | C10 | 1.540376 |
| C9 | C12 | 1.503850 |
| C9 | C11 | 1.539536 |
| C10 | H30 | 1.091909 |
| C10 | C13 | 1.529142 |
| C10 | H31 | 1.092285 |
| C11 | H32 | 1.092643 |
| C11 | H33 | 1.091786 |
| C11 | C14 | 1.528115 |
| C12 | C15 | 1.328498 |
| C13 | H34 | 1.091193 |
| C13 | H35 | 1.091262 |
| C14 | H36 | 1.091756 |
| C14 | H37 | 1.091371 |
| C15 | C18 | 1.468666 |
| C15 | C16 | 1.485258 |
| C17 | H40 | 1.086828 |
| C17 | H38 | 1.091261 |
| C17 | H39 | 1.091983 |
| C18 | C19 | 1.399458 |
| C18 | C20 | 1.400829 |
| C19 | C23 | 1.390554 |
| C19 | C25 | 1.502642 |
| C20 | C26 | 1.499099 |
| C20 | C24 | 1.388231 |
| C22 | H41 | 1.090317 |
| C22 | H43 | 1.094709 |
| C22 | H42 | 1.094109 |
| C23 | C27 | 1.381492 |
| C23 | H44 | 1.081956 |
| C24 | H45 | 1.081870 |
| C24 | C27 | 1.383037 |
| C25 | H46 | 1.088963 |
| C25 | H47 | 1.089742 |
| C25 | H48 | 1.090997 |
| C26 | H49 | 1.089033 |
| C26 | H51 | 1.090050 |
| C26 | H50 | 1.089613 |
| C28 | H52 | 1.088639 |
| C28 | H53 | 1.090963 |
| C28 | C29 | 1.512434 |
| C29 | H55 | 1.089757 |
| C29 | H54 | 1.088697 |
| C29 | H56 | 1.090371 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43694265 | Eh |
| Nuclear Repulsion | 3221.71025435 | Eh |
| Electronic Energy | -4984.14719700 | Eh |
| One Electron Energy | -8819.42364668 | Eh |
| Two Electron Energy | 3835.27644968 | Eh |
| Potential Energy | -3518.67171680 | Eh |
| Kinetic Energy | 1756.23477415 | Eh |
| Virial Ratio | 2.00353151 | |
| Dispersion correction | -0.035376527 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.92670 | 37.34895 | -1.57775 |
| y | -12.61362 | 10.80637 | -1.80725 |
| z | 1.26384 | -1.75440 | -0.49056 |
| μ [Debye] | 6.22408 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.43694265 | Eh |
| Final Single Point Energy | -1762.47231918 | |
| Nuclear Repulsion | 3221.71025435 | Eh |
| Dispersion correction | -0.035376527 | Eh |
Report data
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