GENERAL INFO
| Title: | DyCp2-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322251 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C20H30Dy |
| Calculation type: | Single point |
| Method(s): | U-DFT (pbe0, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | 0 |
| Multiplicity | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Dy1 | C29 | 2.687962 |
| Dy1 | C28 | 2.700799 |
| Dy1 | C27 | 2.696477 |
| Dy1 | C25 | 2.679214 |
| Dy1 | C26 | 2.684195 |
| Dy1 | C5 | 2.680135 |
| Dy1 | C2 | 2.694304 |
| Dy1 | C3 | 2.703569 |
| Dy1 | C4 | 2.694385 |
| Dy1 | C6 | 2.680740 |
| C2 | C6 | 1.422711 |
| C2 | C3 | 1.421926 |
| C2 | C7 | 1.499672 |
| C3 | C11 | 1.499291 |
| C3 | C4 | 1.422770 |
| C4 | C5 | 1.422444 |
| C4 | C15 | 1.499306 |
| C5 | C17 | 1.499823 |
| C5 | C6 | 1.423111 |
| C6 | C21 | 1.500105 |
| C7 | H8 | 1.104478 |
| C7 | H10 | 1.104236 |
| C7 | H9 | 1.107504 |
| C11 | H14 | 1.102588 |
| C11 | H12 | 1.105003 |
| C11 | H13 | 1.107233 |
| C15 | H48 | 1.107250 |
| C15 | H47 | 1.103252 |
| C15 | H16 | 1.104231 |
| C17 | H18 | 1.104505 |
| C17 | H20 | 1.104362 |
| C17 | H19 | 1.107467 |
| C21 | H22 | 1.104436 |
| C21 | H23 | 1.107459 |
| C21 | H24 | 1.104380 |
| C25 | C26 | 1.423374 |
| C25 | C30 | 1.500171 |
| C25 | C29 | 1.423116 |
| C26 | C27 | 1.422071 |
| C26 | C49 | 1.499874 |
| C27 | C28 | 1.422910 |
| C27 | C35 | 1.499471 |
| C28 | C39 | 1.498914 |
| C28 | C29 | 1.421979 |
| C29 | C43 | 1.499863 |
| C30 | H33 | 1.104402 |
| C30 | H32 | 1.107491 |
| C30 | H31 | 1.104383 |
| H34 | C49 | 1.104620 |
| C35 | H37 | 1.107339 |
| C35 | H38 | 1.103329 |
| C35 | H36 | 1.104636 |
| C39 | H41 | 1.107321 |
| C39 | H42 | 1.103550 |
| C39 | H40 | 1.103507 |
| C43 | H45 | 1.107389 |
| C43 | H46 | 1.104405 |
| C43 | H44 | 1.104244 |
| C49 | H50 | 1.107437 |
| C49 | H51 | 1.104175 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1158.97 |
| volume | 2971.39 |
| SCREENING CHARGE: | |
| cosmo | -0.046419 |
| correction | 0.045697 |
| total | -0.000723 |
| ENERGIES [a.u.]: | |
| Total energy | -1664.7357262873088 |
| Total energy + OC corr. | -1664.7355950702 |
| Dielectric energy | -0.0053524129 |
| Diel. energy + OC corr. | -0.0052211958 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1031.983710 | -1032.417171 | -0.433461 |
| y | 921.110644 | -921.107422 | 0.003221 |
| z | -663.757830 | 664.342089 | 0.584258 |
| μ [Debye] | 1.8491 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 7878.552285 | -8000.888701 | -122.336416 |
| yy | 6515.896023 | -6631.885159 | -115.989136 |
| zz | 4210.463335 | -4329.376161 | -118.912826 |
| xy | 4444.431066 | -4441.910829 | 2.520237 |
| xz | -3076.724847 | 3077.026210 | 0.301363 |
| yz | -3703.274628 | 3709.548515 | 6.273887 |
| 1/3 trace | -119.079459 |
| Anisotropy | 12.949544 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 97 |
| Occupied orbitals beta | 91 |
| Secondary orbitals alpha | 796 |
| Secondary orbitals beta | 802 |
| Number of basis functions | 893 |
Final results
| Total energy pbe0 | -1664.735726287 | Eh |
| D3 Dispersion correction | -0.038974380 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.030 | (expected value: 12.000) |
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