GENERAL INFO
| Title: | CoCp2_cation-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322245 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C10H10Co |
| 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 | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Co1 | C7 | 2.035575 |
| Co1 | C3 | 2.035523 |
| Co1 | C4 | 2.035483 |
| Co1 | C6 | 2.035503 |
| Co1 | C11 | 2.035492 |
| Co1 | C8 | 2.035503 |
| Co1 | C2 | 2.035492 |
| Co1 | C5 | 2.035575 |
| Co1 | C10 | 2.035482 |
| Co1 | C9 | 2.035522 |
| C2 | H12 | 1.090849 |
| C2 | C5 | 1.425596 |
| C2 | C4 | 1.425570 |
| C3 | C7 | 1.425574 |
| C3 | H13 | 1.090841 |
| C3 | C6 | 1.425559 |
| C4 | H14 | 1.090840 |
| C4 | C8 | 1.425559 |
| C5 | H15 | 1.090832 |
| C5 | C9 | 1.425574 |
| C6 | H16 | 1.090840 |
| C6 | C10 | 1.425559 |
| C7 | C11 | 1.425596 |
| C7 | H17 | 1.090832 |
| C8 | C9 | 1.425559 |
| C8 | H18 | 1.090840 |
| C9 | H19 | 1.090841 |
| C10 | H20 | 1.090840 |
| C10 | C11 | 1.425570 |
| C11 | H21 | 1.090848 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 635.22 |
| volume | 1302.50 |
| SCREENING CHARGE: | |
| cosmo | -1.020488 |
| correction | 0.021690 |
| total | -0.998798 |
| ENERGIES [a.u.]: | |
| Total energy | -1769.1621475054699 |
| Total energy + OC corr. | -1769.1606140246 |
| Dielectric energy | -0.0380707241 |
| Diel. energy + OC corr. | -0.0365372432 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -549.685289 | 544.018376 | -5.666913 |
| y | 0.000069 | -0.000001 | 0.000068 |
| z | -113.508073 | 112.337813 | -1.170260 |
| μ [Debye] | 14.7078 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 3456.087704 | -3466.002124 | -9.914420 |
| yy | 316.030772 | -357.760748 | -41.729975 |
| zz | 644.669483 | -687.361770 | -42.692286 |
| xy | 75.278805 | -76.174192 | -0.895387 |
| xz | 795.106437 | -790.282231 | 4.824207 |
| yz | 128.676527 | -130.208753 | -1.532226 |
| 1/3 trace | -31.445561 |
| Anisotropy | 33.511778 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 48 |
| Occupied orbitals beta | 48 |
| Secondary orbitals alpha | 367 |
| Secondary orbitals beta | 367 |
| Number of basis functions | 415 |
Final results
| Total energy pbe0 | -1769.162147505 | Eh |
| D3 Dispersion correction | -0.014193394 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
Report data
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