GENERAL INFO
| Title: | Spiropidion_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346900 |
| 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 | 1.733971 |
| O2 | C12 | 1.354943 |
| O2 | C21 | 1.346705 |
| O3 | N8 | 1.419737 |
| O3 | C22 | 1.409968 |
| O4 | C16 | 1.226116 |
| O5 | C21 | 1.305235 |
| O5 | C28 | 1.445820 |
| O6 | C21 | 1.198588 |
| N7 | C16 | 1.348283 |
| N7 | C17 | 1.441914 |
| N7 | C9 | 1.459538 |
| N8 | C14 | 1.456230 |
| N8 | C13 | 1.454592 |
| C9 | C10 | 1.539162 |
| C9 | C12 | 1.501726 |
| C9 | C11 | 1.539276 |
| C10 | H30 | 1.091947 |
| C10 | C13 | 1.527118 |
| C10 | H31 | 1.092162 |
| C11 | H32 | 1.092183 |
| C11 | H33 | 1.091897 |
| C11 | C14 | 1.525656 |
| C12 | C15 | 1.330942 |
| C13 | H34 | 1.090640 |
| C13 | H35 | 1.090702 |
| C14 | H36 | 1.091116 |
| C14 | H37 | 1.090655 |
| C15 | C18 | 1.468325 |
| C15 | C16 | 1.477261 |
| C17 | H39 | 1.087606 |
| C17 | H40 | 1.087918 |
| C17 | H38 | 1.091483 |
| C18 | C19 | 1.400698 |
| C18 | C20 | 1.401834 |
| C19 | C23 | 1.391810 |
| C19 | C25 | 1.500300 |
| C20 | C24 | 1.389956 |
| C20 | C26 | 1.500010 |
| C22 | H41 | 1.090248 |
| C22 | H43 | 1.094031 |
| C22 | H42 | 1.093591 |
| C23 | C27 | 1.382187 |
| C23 | H44 | 1.082345 |
| C24 | H45 | 1.082355 |
| C24 | C27 | 1.383119 |
| C25 | H46 | 1.091414 |
| C25 | H47 | 1.088906 |
| C25 | H48 | 1.089892 |
| C26 | H51 | 1.091044 |
| C26 | H50 | 1.089652 |
| C26 | H49 | 1.088950 |
| C28 | H53 | 1.090623 |
| C28 | H52 | 1.090754 |
| C28 | C29 | 1.504885 |
| C29 | H54 | 1.089489 |
| C29 | H56 | 1.089760 |
| C29 | H55 | 1.089763 |
Solvation input
| CPCM Dielectric | -0.04908482Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1762.45861827 | Eh |
| Nuclear Repulsion | 3204.36303303 | Eh |
| Electronic Energy | -4966.82165130 | Eh |
| One Electron Energy | -8785.37436664 | Eh |
| Two Electron Energy | 3818.55271534 | Eh |
| Potential Energy | -3518.62351687 | Eh |
| Kinetic Energy | 1756.16489860 | Eh |
| Virial Ratio | 2.00358379 | |
| Dispersion correction | -0.034779816 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.96091 | 35.56433 | -2.39657 |
| y | -13.76791 | 10.87176 | -2.89615 |
| z | -2.46019 | 1.50753 | -0.95266 |
| μ [Debye] | 9.85706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1762.45861827 | Eh |
| Final Single Point Energy | -1762.49339809 | |
| CPCM Dielectric | -0.04908482 | Eh |
| Nuclear Repulsion | 3204.36303303 | Eh |
| Dispersion correction | -0.034779816 | Eh |
Report data
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