GENERAL INFO
| Title: | 4a-H_DCM_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337148 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C28H34O9 |
| Calculation type: | Single point |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H38 | 1.091839 |
| C1 | O2 | 1.426887 |
| C1 | H40 | 1.097573 |
| C1 | H39 | 1.097705 |
| O2 | C3 | 1.360771 |
| C3 | C4 | 1.403252 |
| C3 | C12 | 1.400111 |
| C4 | H41 | 1.079929 |
| C4 | C5 | 1.391472 |
| C5 | C6 | 1.394072 |
| C5 | O10 | 1.368354 |
| C6 | H42 | 1.082467 |
| C6 | C7 | 1.393776 |
| C7 | O8 | 1.367509 |
| C7 | C12 | 1.407223 |
| O8 | C9 | 1.429306 |
| C9 | H45 | 1.097041 |
| C9 | H44 | 1.091260 |
| C9 | H43 | 1.097176 |
| O10 | C11 | 1.430323 |
| C11 | H48 | 1.097360 |
| C11 | H47 | 1.097376 |
| C11 | H46 | 1.091122 |
| C12 | C13 | 1.523771 |
| C13 | C14 | 1.523471 |
| C13 | H49 | 1.093204 |
| C13 | C26 | 1.523300 |
| C14 | C15 | 1.406549 |
| C14 | C19 | 1.401800 |
| C15 | C16 | 1.395502 |
| C15 | O24 | 1.359958 |
| C16 | C17 | 1.394013 |
| C16 | H50 | 1.082488 |
| C17 | O22 | 1.368415 |
| C17 | C18 | 1.391182 |
| C18 | H51 | 1.079925 |
| C18 | C19 | 1.401586 |
| C19 | O20 | 1.368355 |
| O20 | C21 | 1.429071 |
| C21 | H53 | 1.097222 |
| C21 | H54 | 1.091264 |
| C21 | H52 | 1.097131 |
| O22 | C23 | 1.430510 |
| C23 | H57 | 1.091111 |
| C23 | H56 | 1.097315 |
| C23 | H55 | 1.097329 |
| O24 | C25 | 1.427181 |
| C25 | H59 | 1.097609 |
| C25 | H60 | 1.091790 |
| C25 | H58 | 1.097461 |
| C26 | C35 | 1.406415 |
| C26 | C27 | 1.401364 |
| C27 | O28 | 1.368488 |
| C27 | C30 | 1.401738 |
| O28 | C29 | 1.428971 |
| C29 | H63 | 1.097134 |
| C29 | H61 | 1.097279 |
| C29 | H62 | 1.091296 |
| C30 | H64 | 1.079921 |
| C30 | C31 | 1.391405 |
| C31 | C34 | 1.394088 |
| C31 | O32 | 1.368294 |
| O32 | C33 | 1.430381 |
| C33 | H67 | 1.097375 |
| C33 | H65 | 1.091122 |
| C33 | H66 | 1.097356 |
| C34 | H68 | 1.082461 |
| C34 | C35 | 1.395300 |
| C35 | O36 | 1.359731 |
| O36 | C37 | 1.427141 |
| C37 | H70 | 1.091833 |
| C37 | H71 | 1.097647 |
| C37 | H69 | 1.097480 |
Solvation input
| CPCM Dielectric | -0.04053814Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1764.05428272 | Eh |
| Nuclear Repulsion | 4533.35673304 | Eh |
| Electronic Energy | -6297.41101576 | Eh |
| One Electron Energy | -11439.27401137 | Eh |
| Two Electron Energy | 5141.86299561 | Eh |
| Potential Energy | -3520.23546197 | Eh |
| Kinetic Energy | 1756.18117925 | Eh |
| Virial Ratio | 2.00448308 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.77642 | -2.15576 | 0.62066 |
| y | 1.16571 | -0.96910 | 0.19661 |
| z | -1.50366 | 1.10268 | -0.40098 |
| μ [Debye] | 1.94354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1764.05428272 | Eh |
| Final Single Point Energy | -1764.04394799 | |
| CPCM Dielectric | -0.04053814 | Eh |
| Nuclear Repulsion | 4533.35673304 | Eh |
Report data
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