GENERAL INFO
| Title: | DyCp2_cation-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322249 |
| 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 | 1 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Dy1 | C5 | 2.541241 |
| Dy1 | C4 | 2.546851 |
| Dy1 | C6 | 2.556187 |
| Dy1 | C2 | 2.572925 |
| Dy1 | C3 | 2.568226 |
| Dy1 | C27 | 2.578709 |
| Dy1 | C28 | 2.576479 |
| Dy1 | C29 | 2.576119 |
| Dy1 | C25 | 2.586044 |
| Dy1 | C26 | 2.578542 |
| C2 | C6 | 1.425303 |
| C2 | C3 | 1.430359 |
| C2 | C7 | 1.498218 |
| C3 | C4 | 1.426260 |
| C3 | C11 | 1.498019 |
| C4 | C5 | 1.426851 |
| C4 | C15 | 1.500503 |
| C5 | C17 | 1.500670 |
| C5 | C6 | 1.425687 |
| C6 | C21 | 1.500238 |
| C7 | H8 | 1.103703 |
| C7 | H9 | 1.105372 |
| C7 | H10 | 1.099603 |
| C11 | H14 | 1.102330 |
| C11 | H13 | 1.105508 |
| C11 | H12 | 1.100918 |
| C15 | H47 | 1.103060 |
| C15 | H48 | 1.105673 |
| C15 | H16 | 1.103968 |
| C17 | H18 | 1.104178 |
| C17 | H20 | 1.103345 |
| C17 | H19 | 1.105615 |
| C21 | H22 | 1.104015 |
| C21 | H24 | 1.103009 |
| C21 | H23 | 1.105698 |
| C25 | C29 | 1.429485 |
| C25 | C26 | 1.427076 |
| C25 | C30 | 1.496693 |
| C26 | C49 | 1.500030 |
| C26 | C27 | 1.426463 |
| C27 | C35 | 1.500590 |
| C27 | C28 | 1.425103 |
| C28 | C29 | 1.426711 |
| C28 | C39 | 1.500239 |
| C29 | C43 | 1.499045 |
| C30 | H33 | 1.100649 |
| C30 | H32 | 1.105973 |
| C30 | H31 | 1.101219 |
| H34 | C49 | 1.105974 |
| C35 | H36 | 1.103722 |
| C35 | H37 | 1.105980 |
| C35 | H38 | 1.103049 |
| C39 | H42 | 1.103217 |
| C39 | H40 | 1.103354 |
| C39 | H41 | 1.105996 |
| C43 | H45 | 1.105935 |
| C43 | H44 | 1.103335 |
| C43 | H46 | 1.101124 |
| C49 | H50 | 1.103086 |
| C49 | H51 | 1.102792 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1139.07 |
| volume | 2828.38 |
| SCREENING CHARGE: | |
| cosmo | -1.037154 |
| correction | 0.037428 |
| total | -0.999726 |
| ENERGIES [a.u.]: | |
| Total energy | -1664.5891179503924 |
| Total energy + OC corr. | -1664.5872747163 |
| Dielectric energy | -0.0362052678 |
| Diel. energy + OC corr. | -0.0343620337 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1091.505136 | -1084.806505 | 6.698631 |
| y | 948.159603 | -942.329661 | 5.829942 |
| z | -693.478551 | 689.855431 | -3.623120 |
| μ [Debye] | 24.3778 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 8305.429212 | -8358.995721 | -53.566509 |
| yy | 6881.275327 | -6946.232366 | -64.957039 |
| zz | 4252.044727 | -4336.946683 | -84.901955 |
| xy | 4919.855674 | -4880.166884 | 39.688790 |
| xz | -3716.994174 | 3692.278075 | -24.716099 |
| yz | -3849.985089 | 3829.411177 | -20.573912 |
| 1/3 trace | -67.808501 |
| Anisotropy | 92.643626 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 96 |
| Occupied orbitals beta | 91 |
| Secondary orbitals alpha | 797 |
| Secondary orbitals beta | 802 |
| Number of basis functions | 893 |
Final results
| Total energy pbe0 | -1664.589117950 | Eh |
| D3 Dispersion correction | -0.040459763 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 9.324 | (expected value: 8.750) |
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