GENERAL INFO
| Title: | DyCp2allyl-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322259 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C23H35Dy |
| 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 | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Dy1 | C53 | 2.593629 |
| Dy1 | C56 | 2.576197 |
| Dy1 | C2 | 2.613550 |
| Dy1 | C27 | 2.696738 |
| Dy1 | C30 | 2.711823 |
| Dy1 | C29 | 2.690266 |
| Dy1 | C28 | 2.677250 |
| Dy1 | C26 | 2.745226 |
| Dy1 | C6 | 2.599425 |
| Dy1 | C3 | 2.654686 |
| Dy1 | C4 | 2.633124 |
| Dy1 | C5 | 2.629758 |
| Dy1 | C7 | 2.635321 |
| C2 | C53 | 1.396719 |
| C2 | C56 | 1.398117 |
| C2 | H59 | 1.098495 |
| C3 | C7 | 1.421712 |
| C3 | C8 | 1.497310 |
| C3 | C4 | 1.422765 |
| C4 | C5 | 1.425016 |
| C4 | C12 | 1.501134 |
| C5 | C6 | 1.423603 |
| C5 | C16 | 1.497189 |
| C6 | C18 | 1.499940 |
| C6 | C7 | 1.424624 |
| C7 | C22 | 1.497935 |
| C8 | H10 | 1.106973 |
| C8 | H11 | 1.102616 |
| C8 | H9 | 1.102077 |
| C12 | H13 | 1.106852 |
| C12 | H15 | 1.100919 |
| C12 | H14 | 1.105798 |
| C16 | H17 | 1.100395 |
| C16 | H48 | 1.100006 |
| C16 | H49 | 1.106845 |
| C18 | H19 | 1.102447 |
| C18 | H20 | 1.106668 |
| C18 | H21 | 1.106127 |
| C22 | H23 | 1.103839 |
| C22 | H25 | 1.101650 |
| C22 | H24 | 1.106490 |
| C26 | C27 | 1.420967 |
| C26 | C30 | 1.421395 |
| C26 | C31 | 1.497969 |
| C27 | C50 | 1.498894 |
| C27 | C28 | 1.424440 |
| C28 | C29 | 1.425414 |
| C28 | C36 | 1.499715 |
| C29 | C40 | 1.499143 |
| C29 | C30 | 1.422339 |
| C30 | C44 | 1.498810 |
| C31 | H33 | 1.106937 |
| C31 | H34 | 1.102142 |
| C31 | H32 | 1.103795 |
| H35 | C50 | 1.102650 |
| C36 | H39 | 1.100256 |
| C36 | H38 | 1.106734 |
| C36 | H37 | 1.105182 |
| C40 | H41 | 1.100192 |
| C40 | H43 | 1.103319 |
| C40 | H42 | 1.107223 |
| C44 | H46 | 1.108061 |
| C44 | H45 | 1.104286 |
| C44 | H47 | 1.102240 |
| C50 | H51 | 1.107862 |
| C50 | H52 | 1.103951 |
| C53 | H55 | 1.095093 |
| C53 | H54 | 1.097292 |
| C56 | H58 | 1.094439 |
| C56 | H57 | 1.095270 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1217.81 |
| volume | 3299.66 |
| SCREENING CHARGE: | |
| cosmo | -0.045861 |
| correction | 0.045106 |
| total | -0.000755 |
| ENERGIES [a.u.]: | |
| Total energy | -1781.9768021721345 |
| Total energy + OC corr. | -1781.9767418492 |
| Dielectric energy | -0.0040604710 |
| Diel. energy + OC corr. | -0.0040001480 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1048.192106 | -1047.649510 | 0.542595 |
| y | 965.280831 | -965.048401 | 0.232429 |
| z | -645.151987 | 644.927056 | -0.224931 |
| μ [Debye] | 1.6056 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 7699.318272 | -7826.861706 | -127.543434 |
| yy | 6590.526232 | -6715.983495 | -125.457263 |
| zz | 4140.779719 | -4267.990608 | -127.210888 |
| xy | 4328.475651 | -4324.480031 | 3.995619 |
| xz | -2892.488767 | 2891.330197 | -1.158570 |
| yz | -3481.655510 | 3482.358843 | 0.703332 |
| 1/3 trace | -126.737195 |
| Anisotropy | 7.561399 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 108 |
| Occupied orbitals beta | 103 |
| Secondary orbitals alpha | 908 |
| Secondary orbitals beta | 913 |
| Number of basis functions | 1016 |
Final results
| Total energy pbe0 | -1781.976802172 | Eh |
| D3 Dispersion correction | -0.053680977 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 9.314 | (expected value: 8.750) |
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