GENERAL INFO
| Title: | /w_cn5_oh_oh PBE0_T_distorted |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/67 |
| Program: | TURBOMOLE 7.4.1 |
| Author: | Mariusz, Radon |
| Formula: | C5H2N5O2W |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (pbe0, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -3 |
| Multiplicity | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.163534 |
| C2 | W3 | 2.179393 |
| W3 | C6 | 2.211677 |
| W3 | C13 | 2.184414 |
| W3 | C11 | 2.182386 |
| W3 | C8 | 2.166332 |
| W3 | O4 | 2.065964 |
| W3 | O9 | 2.064374 |
| O4 | H14 | 0.959652 |
| N5 | C6 | 1.161642 |
| N7 | C8 | 1.164059 |
| O9 | H15 | 0.959465 |
| N10 | C11 | 1.162118 |
| N12 | C13 | 1.161460 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 784.59 |
| volume | 1581.55 |
| SCREENING CHARGE: | |
| cosmo | 2.959525 |
| correction | 0.037879 |
| total | 2.997404 |
| ENERGIES [a.u.]: | |
| Total energy | -683.0698582322466 |
| Total energy + OC corr. | -683.0849399945 |
| Dielectric energy | -0.5883660887 |
| Diel. energy + OC corr. | -0.6034478510 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -3.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.044780 | 8.784181 | 0.739401 |
| y | 5.156687 | -5.754656 | -0.597969 |
| z | -8.837439 | 9.687052 | 0.849613 |
| μ [Debye] | 3.2412 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 787.855741 | -906.783455 | -118.927714 |
| yy | 570.083002 | -670.931650 | -100.848648 |
| zz | 837.544381 | -963.181004 | -125.636623 |
| xy | -60.998829 | 70.041159 | 9.042330 |
| xz | 103.289455 | -107.032131 | -3.742676 |
| yz | 83.082815 | -86.279409 | -3.196594 |
| 1/3 trace | -115.137662 |
| Anisotropy | 28.480197 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals | 50 |
| Secondary orbitals | 374 |
| Occupied orbitals alpha | 51 |
| Occupied orbitals beta | 49 |
| Secondary orbitals alpha | 373 |
| Secondary orbitals beta | 375 |
| Number of basis functions | 424 |
Final results
| Total energy pbe0 | -683.0698582322 | Eh |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 2.016 | (expected value: 2.000) |
IR spectrum
Selected frequency :
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