GENERAL INFO
| Title: | IIs_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488915 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | C52H47CoF3N6O6S |
| Calculation type: | Single point Minimum |
| Method(s): | U-DFT (pbeh-3c, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -0 |
| Multiplicity | 4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.362472 |
| C1 | C24 | 1.411122 |
| C1 | H29 | 1.082715 |
| C2 | H30 | 1.082056 |
| C2 | C3 | 1.409912 |
| C3 | C4 | 1.467055 |
| C3 | C11 | 1.378712 |
| C4 | C10 | 1.367467 |
| C4 | N5 | 1.356133 |
| N5 | N8 | 1.297325 |
| N5 | C6 | 1.461528 |
| C6 | C7 | 1.513593 |
| C6 | H31 | 1.090935 |
| C6 | H32 | 1.086772 |
| C7 | H34 | 1.087848 |
| C7 | H35 | 1.088004 |
| C7 | H33 | 1.088504 |
| N8 | N9 | 1.296723 |
| N9 | C10 | 1.345237 |
| N9 | C47 | 1.473184 |
| C10 | H36 | 1.077291 |
| C11 | C12 | 1.483271 |
| C11 | C23 | 1.420392 |
| C12 | C18 | 1.424964 |
| C12 | C13 | 1.387153 |
| C13 | O14 | 1.320864 |
| C13 | C15 | 1.421805 |
| O14 | H116 | 1.017599 |
| C15 | H37 | 1.082776 |
| C15 | C16 | 1.358209 |
| C16 | C17 | 1.415042 |
| C16 | H38 | 1.083672 |
| C17 | C22 | 1.409989 |
| C17 | C18 | 1.418639 |
| C18 | C19 | 1.416350 |
| C19 | H39 | 1.082641 |
| C19 | C20 | 1.369651 |
| C20 | C21 | 1.405868 |
| C20 | H40 | 1.082356 |
| C21 | C22 | 1.368107 |
| C21 | H41 | 1.081632 |
| C22 | H42 | 1.083646 |
| C23 | C24 | 1.417443 |
| C23 | C28 | 1.413540 |
| C24 | C25 | 1.412322 |
| C25 | C26 | 1.365864 |
| C25 | H43 | 1.083044 |
| C26 | C27 | 1.408209 |
| C26 | H44 | 1.081939 |
| C27 | H45 | 1.081863 |
| C27 | C28 | 1.366491 |
| C28 | H46 | 1.081587 |
| C47 | C48 | 1.497839 |
| C47 | H108 | 1.087997 |
| C47 | H109 | 1.088107 |
| C48 | C49 | 1.416491 |
| C48 | C71 | 1.382238 |
| C49 | C64 | 1.425874 |
| C49 | O50 | 1.287267 |
| O50 | Co51 | 1.944337 |
| Co51 | N52 | 1.995991 |
| Co51 | N62 | 2.029933 |
| Co51 | O115 | 1.928738 |
| N52 | S53 | 1.585328 |
| N52 | C60 | 1.451266 |
| S53 | O59 | 1.452755 |
| S53 | C54 | 1.843658 |
| S53 | O58 | 1.452377 |
| C54 | F55 | 1.326754 |
| C54 | F57 | 1.328620 |
| C54 | F56 | 1.329995 |
| C60 | C97 | 1.515010 |
| C60 | H72 | 1.093154 |
| C60 | C61 | 1.558678 |
| C61 | C86 | 1.518053 |
| C61 | H73 | 1.098550 |
| C61 | N62 | 1.444656 |
| N62 | C63 | 1.273291 |
| C63 | C64 | 1.445316 |
| C63 | H74 | 1.093850 |
| C64 | C65 | 1.395900 |
| C65 | H75 | 1.085917 |
| C65 | C66 | 1.385236 |
| C66 | C71 | 1.395122 |
| C66 | C67 | 1.524961 |
| C67 | C70 | 1.533965 |
| C67 | C68 | 1.528667 |
| C67 | C69 | 1.533856 |
| C68 | H78 | 1.091512 |
| C68 | H76 | 1.091712 |
| C68 | H77 | 1.090915 |
| C69 | H80 | 1.092064 |
| C69 | H81 | 1.091219 |
| C69 | H79 | 1.090809 |
| C70 | H82 | 1.090708 |
| C70 | H84 | 1.092101 |
| C70 | H83 | 1.090766 |
| C71 | H85 | 1.083490 |
| C86 | C87 | 1.392665 |
| C86 | C88 | 1.392464 |
| C87 | H92 | 1.080611 |
| C87 | C89 | 1.385500 |
| C88 | C90 | 1.387054 |
| C88 | H93 | 1.081586 |
| C89 | C91 | 1.387091 |
| C89 | H94 | 1.081984 |
| C90 | C91 | 1.384689 |
| C90 | H95 | 1.081411 |
| C91 | H96 | 1.082384 |
| C97 | C98 | 1.392314 |
| C97 | C99 | 1.389631 |
| C98 | C100 | 1.385519 |
| C98 | H103 | 1.084867 |
| C99 | C101 | 1.387827 |
| C99 | H104 | 1.081097 |
| C100 | H105 | 1.082342 |
| C100 | C102 | 1.387428 |
| C101 | H106 | 1.082179 |
| C101 | C102 | 1.385806 |
| C102 | H107 | 1.082113 |
| O110 | N111 | 1.269143 |
| N111 | O115 | 1.315333 |
| N111 | C112 | 1.287155 |
| C112 | H114 | 1.075508 |
| C112 | H113 | 1.076273 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -176.567919 | 171.702866 | -4.865054 |
| y | 157.617985 | -160.031438 | -2.413453 |
| z | -23.502364 | 22.891352 | -0.611012 |
| μ [Debye] | 13.8908 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 20123.599609 | -20433.327608 | -309.727999 |
| yy | 22026.352125 | -22302.247879 | -275.895754 |
| zz | 6267.549366 | -6555.526394 | -287.977028 |
| xy | 6855.248238 | -6868.621659 | -13.373421 |
| xz | 978.013646 | -959.208904 | 18.804742 |
| yz | -2643.722307 | 2654.998506 | 11.276199 |
| 1/3 trace | -291.200260 |
| Anisotropy | 53.485507 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 261 |
| Occupied orbitals beta | 258 |
| Secondary orbitals alpha | 887 |
| Secondary orbitals beta | 890 |
| Number of basis functions | 1148 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbeh-3c | -4862.286827555 | Eh |
| Empirical dispersive energy correction | 0.110376966 | |
| Zero point vibrational energy | 0.9270614332 | Eh |
| Thermal correction to Gibbs Free Energy | 0.8187201741 | Eh |
| Thermal correction to Energy | 0.9945000106 | Eh |
| Thermal correction to Enthalpy | 0.9955093421 | Eh |
| Gibbs energy | -4861.4681073809 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.757 | (expected value: 3.750) |
IR spectrum
Selected frequency :
Report data
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