GENERAL INFO
| Title: | CoCp2-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322247 |
| 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 | -0 |
| Multiplicity | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Co1 | C3 | 2.144497 |
| Co1 | C4 | 2.123736 |
| Co1 | C6 | 2.083108 |
| Co1 | C7 | 2.079640 |
| Co1 | C11 | 2.128235 |
| Co1 | C8 | 2.083109 |
| Co1 | C2 | 2.128235 |
| Co1 | C5 | 2.079640 |
| Co1 | C10 | 2.123736 |
| Co1 | C9 | 2.144497 |
| C2 | H12 | 1.089987 |
| C2 | C5 | 1.438000 |
| C2 | C4 | 1.404943 |
| C3 | H13 | 1.089581 |
| C3 | C6 | 1.417359 |
| C3 | C7 | 1.419895 |
| C4 | H14 | 1.090074 |
| C4 | C8 | 1.439345 |
| C5 | H15 | 1.090857 |
| C5 | C9 | 1.419895 |
| C6 | H16 | 1.090802 |
| C6 | C10 | 1.439345 |
| C7 | C11 | 1.438000 |
| C7 | H17 | 1.090857 |
| C8 | C9 | 1.417359 |
| C8 | H18 | 1.090802 |
| C9 | H19 | 1.089581 |
| C10 | H20 | 1.090074 |
| C10 | C11 | 1.404943 |
| C11 | H21 | 1.089987 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 643.74 |
| volume | 1309.86 |
| SCREENING CHARGE: | |
| cosmo | -0.023750 |
| correction | 0.023569 |
| total | -0.000181 |
| ENERGIES [a.u.]: | |
| Total energy | -1768.7123554868831 |
| Total energy + OC corr. | -1768.7123114760 |
| Dielectric energy | -0.0032014626 |
| Diel. energy + OC corr. | -0.0031574518 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -549.685254 | 549.685302 | 0.000047 |
| y | 0.000007 | 0.000007 | 0.000014 |
| z | -113.508086 | 113.508023 | -0.000063 |
| μ [Debye] | 0.0002 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 3471.103809 | -3523.102827 | -51.999018 |
| yy | 331.518566 | -383.068218 | -51.549652 |
| zz | 694.246041 | -750.863220 | -56.617179 |
| xy | 87.838887 | -89.639029 | -1.800142 |
| xz | 826.740765 | -831.136380 | -4.395615 |
| yz | 155.615480 | -159.116262 | -3.500782 |
| 1/3 trace | -53.388617 |
| Anisotropy | 11.316221 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 49 |
| Occupied orbitals beta | 48 |
| Secondary orbitals alpha | 135 |
| Secondary orbitals beta | 136 |
| Number of basis functions | 184 |
Final results
| Total energy pbe0 | -1768.712355487 | Eh |
| D3 Dispersion correction | -0.013367182 | |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.772 | (expected value: 0.750) |
Report data
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