GENERAL INFO
| Title: | /Propyl_B3LYP 13_V_IV_5_OCH3_10_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330311 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C30H70FO15V5 |
| Calculation type: | Single point |
| Method(s): | U-DFT (b3-lyp, 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 |
|---|---|---|
| V1 | O13 | 1.994201 |
| V1 | O6 | 1.576549 |
| V1 | O11 | 1.973218 |
| V1 | O10 | 2.000838 |
| V1 | O19 | 1.983007 |
| V2 | O120 | 1.577886 |
| V2 | O16 | 1.990693 |
| V2 | O14 | 2.007005 |
| V2 | O13 | 2.006256 |
| V2 | O11 | 1.988365 |
| V3 | O18 | 1.964911 |
| V3 | O7 | 1.574451 |
| V3 | O12 | 1.989816 |
| V3 | O15 | 1.977099 |
| V3 | O17 | 1.973186 |
| V4 | O8 | 1.576276 |
| V4 | O16 | 1.976550 |
| V4 | O14 | 1.997695 |
| V4 | O18 | 1.978382 |
| V4 | O12 | 2.001691 |
| V5 | O10 | 1.988544 |
| V5 | O17 | 1.977867 |
| V5 | O15 | 1.974586 |
| V5 | O9 | 1.573522 |
| V5 | O19 | 1.964454 |
| O10 | C70 | 1.404810 |
| O11 | C80 | 1.397909 |
| O12 | C50 | 1.404533 |
| O13 | C40 | 1.404287 |
| O14 | C90 | 1.404226 |
| O15 | C60 | 1.401013 |
| O16 | C30 | 1.396422 |
| O17 | C110 | 1.401431 |
| O18 | C100 | 1.400610 |
| O19 | C20 | 1.401299 |
| C20 | H23 | 1.094807 |
| C20 | C21 | 1.517454 |
| C20 | H22 | 1.095031 |
| C21 | H25 | 1.094402 |
| C21 | H26 | 1.096769 |
| C21 | C24 | 1.518375 |
| C24 | H27 | 1.090750 |
| C24 | H28 | 1.092863 |
| C24 | H29 | 1.094289 |
| C30 | H33 | 1.100061 |
| C30 | H32 | 1.100391 |
| C30 | C31 | 1.516571 |
| C31 | C34 | 1.517066 |
| C31 | H35 | 1.090925 |
| C31 | H36 | 1.089554 |
| C34 | H39 | 1.094940 |
| C34 | H37 | 1.094725 |
| C34 | H38 | 1.092942 |
| C40 | H43 | 1.099671 |
| C40 | H42 | 1.100133 |
| C40 | C41 | 1.516643 |
| C41 | H46 | 1.092782 |
| C41 | H45 | 1.092907 |
| C41 | C44 | 1.519028 |
| C44 | H49 | 1.094685 |
| C44 | H48 | 1.092603 |
| C44 | H47 | 1.094942 |
| C50 | H52 | 1.098092 |
| C50 | C51 | 1.515549 |
| C50 | H53 | 1.098539 |
| C51 | C54 | 1.518835 |
| C51 | H55 | 1.093260 |
| C51 | H56 | 1.093683 |
| C54 | H58 | 1.094449 |
| C54 | H59 | 1.092450 |
| C54 | H57 | 1.094789 |
| C60 | H63 | 1.096302 |
| C60 | H62 | 1.096602 |
| C60 | C61 | 1.517543 |
| C61 | C64 | 1.517842 |
| C61 | H66 | 1.094353 |
| C61 | H65 | 1.096691 |
| C64 | H68 | 1.090280 |
| C64 | H67 | 1.092685 |
| C64 | H69 | 1.094014 |
| C70 | C71 | 1.515628 |
| C70 | H73 | 1.098630 |
| C70 | H72 | 1.098321 |
| C71 | H75 | 1.093111 |
| C71 | H76 | 1.093752 |
| C71 | C74 | 1.518881 |
| C74 | H79 | 1.094475 |
| C74 | H78 | 1.094728 |
| C74 | H77 | 1.092433 |
| C80 | H83 | 1.099966 |
| C80 | C81 | 1.516673 |
| C80 | H82 | 1.100408 |
| C81 | C84 | 1.517202 |
| C81 | H85 | 1.090822 |
| C81 | H86 | 1.089372 |
| C84 | H87 | 1.094971 |
| C84 | H89 | 1.094888 |
| C84 | H88 | 1.093102 |
| C90 | H93 | 1.099784 |
| C90 | H92 | 1.100340 |
| C90 | C91 | 1.517007 |
| C91 | H95 | 1.092768 |
| C91 | C94 | 1.519127 |
| C91 | H96 | 1.092445 |
| C94 | H99 | 1.094746 |
| C94 | H98 | 1.092639 |
| C94 | H97 | 1.094895 |
| C100 | H102 | 1.094237 |
| C100 | C101 | 1.516849 |
| C100 | H103 | 1.096495 |
| C101 | H106 | 1.095656 |
| C101 | H105 | 1.096692 |
| C101 | C104 | 1.518590 |
| C104 | H107 | 1.090668 |
| C104 | H108 | 1.093897 |
| C104 | H109 | 1.092875 |
| C110 | C111 | 1.517262 |
| C110 | H112 | 1.096607 |
| C110 | H113 | 1.096060 |
| C111 | H116 | 1.094744 |
| C111 | H115 | 1.096682 |
| C111 | C114 | 1.517758 |
| C114 | H119 | 1.092663 |
| C114 | H117 | 1.090308 |
| C114 | H118 | 1.093981 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2166.30 |
| volume | 6630.65 |
| SCREENING CHARGE: | |
| cosmo | 0.933204 |
| correction | 0.064968 |
| total | 0.998172 |
| ENERGIES [a.u.]: | |
| Total energy | -7134.1276094944888 |
| Total energy + OC corr. | -7134.1313250521 |
| Dielectric energy | -0.0571292416 |
| Diel. energy + OC corr. | -0.0608447992 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.508434 | 20.484381 | -0.024053 |
| y | -85.217237 | 84.723002 | -0.494235 |
| z | 4.390856 | -4.449530 | -0.058673 |
| μ [Debye] | 1.2665 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11937.563604 | -12257.414554 | -319.850950 |
| yy | 10997.343199 | -11320.201752 | -322.858553 |
| zz | 7487.373920 | -7755.141576 | -267.767656 |
| xy | -173.580649 | 173.049281 | -0.531368 |
| xz | -548.291299 | 554.470665 | 6.179366 |
| yz | -92.281520 | 91.061379 | -1.220141 |
| 1/3 trace | -303.492386 |
| Anisotropy | 54.756077 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 250 |
| Occupied orbitals beta | 245 |
| Secondary orbitals alpha | 1821 |
| Secondary orbitals beta | 1826 |
| Number of basis functions | 2071 |
Final results
| Total energy b3-lyp | -7134.127609494 | Eh |
| D3 Dispersion correction | -0.250342994 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.797 | (expected value: 8.750) |
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