GENERAL INFO
| Title: | Spiropidion_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346936 |
| 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 | 1.730375 |
| O2 | C12 | 1.358141 |
| O2 | C21 | 1.352835 |
| O3 | N8 | 1.412207 |
| O3 | C22 | 1.404817 |
| O4 | C16 | 1.209640 |
| O5 | C28 | 1.435594 |
| O5 | C21 | 1.312149 |
| O6 | C21 | 1.191737 |
| N7 | C17 | 1.435332 |
| N7 | C16 | 1.365588 |
| N7 | C9 | 1.453939 |
| N8 | C13 | 1.452060 |
| N8 | C14 | 1.451677 |
| C9 | C11 | 1.540527 |
| C9 | C10 | 1.539517 |
| C9 | C12 | 1.503669 |
| C10 | H31 | 1.092752 |
| C10 | H30 | 1.091886 |
| C10 | C13 | 1.528294 |
| C11 | H33 | 1.091852 |
| C11 | H32 | 1.092403 |
| C11 | C14 | 1.528785 |
| C12 | C15 | 1.329326 |
| C13 | H34 | 1.091194 |
| C13 | H35 | 1.091570 |
| C14 | H36 | 1.091370 |
| C14 | H37 | 1.091132 |
| C15 | C18 | 1.468676 |
| C15 | C16 | 1.484867 |
| C17 | H39 | 1.086881 |
| C17 | H38 | 1.091296 |
| C17 | H40 | 1.092011 |
| C18 | C20 | 1.399493 |
| C18 | C19 | 1.400981 |
| C19 | C23 | 1.388003 |
| C19 | C25 | 1.498389 |
| C20 | C26 | 1.502314 |
| C20 | C24 | 1.390771 |
| C22 | H41 | 1.090427 |
| C22 | H43 | 1.094206 |
| C22 | H42 | 1.094483 |
| C23 | C27 | 1.383062 |
| C23 | H44 | 1.081880 |
| C24 | C27 | 1.381354 |
| C24 | H45 | 1.081958 |
| C25 | H46 | 1.090038 |
| C25 | H47 | 1.089888 |
| C25 | H48 | 1.088974 |
| C26 | H51 | 1.089777 |
| C26 | H49 | 1.089019 |
| C26 | H50 | 1.090978 |
| C28 | H53 | 1.091882 |
| C28 | H52 | 1.092107 |
| C28 | C29 | 1.508683 |
| C29 | H54 | 1.089513 |
| C29 | H56 | 1.089313 |
| C29 | H55 | 1.089354 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.43720480 | Eh |
| Nuclear Repulsion | 3217.81369681 | Eh |
| Electronic Energy | -4980.25090161 | Eh |
| One Electron Energy | -8811.60419272 | Eh |
| Two Electron Energy | 3831.35329111 | Eh |
| Potential Energy | -3518.67295071 | Eh |
| Kinetic Energy | 1756.23574591 | Eh |
| Virial Ratio | 2.00353111 | |
| Dispersion correction | -0.035211380 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.49419 | 34.98232 | -1.51187 |
| y | -11.68602 | 9.84555 | -1.84046 |
| z | 0.01214 | 0.14942 | 0.16156 |
| μ [Debye] | 6.06801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.4372048 | Eh |
| Final Single Point Energy | -1762.47241618 | |
| Nuclear Repulsion | 3217.81369681 | Eh |
| Dispersion correction | -0.035211380 | Eh |
Report data
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