GENERAL INFO
| Title: | /w_cn5_oh_oh2 PBE0_T_pentabpy |
| Browse item: | https://tungsten.ch.uj.edu.pl:443/browse/handle/100/61 |
| Program: | TURBOMOLE 7.4.1 |
| Author: | Mariusz, Radon |
| Formula: | C5H3N5O2W |
| Calculation type: | Geometry optimization TS |
| Method(s): | U-DFT (pbe0, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -2 |
| Multiplicity | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | O2 | 2.245153 |
| W1 | C12 | 2.173788 |
| W1 | C9 | 2.173594 |
| W1 | C7 | 2.169170 |
| W1 | C8 | 2.167437 |
| W1 | C13 | 2.163073 |
| W1 | O3 | 1.993053 |
| O2 | H15 | 0.964543 |
| O2 | H14 | 0.964492 |
| O3 | H16 | 0.961566 |
| N4 | C9 | 1.159548 |
| N5 | C8 | 1.159826 |
| N6 | C7 | 1.159621 |
| N10 | C13 | 1.160011 |
| N11 | C12 | 1.159530 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 785.41 |
| volume | 1614.23 |
| SCREENING CHARGE: | |
| cosmo | 1.965944 |
| correction | 0.032073 |
| total | 1.998017 |
| ENERGIES [a.u.]: | |
| Total energy | -683.5331888062874 |
| Total energy + OC corr. | -683.5429556076 |
| Dielectric energy | -0.3028531265 |
| Diel. energy + OC corr. | -0.3126199278 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -2.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.026451 | -23.522155 | -2.495704 |
| y | 13.627972 | -15.113809 | -1.485837 |
| z | -17.890256 | 20.136145 | 2.245890 |
| μ [Debye] | 9.3321 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 727.554562 | -830.713580 | -103.159018 |
| yy | 947.433914 | -1071.756395 | -124.322481 |
| zz | 556.604235 | -642.213837 | -85.609603 |
| xy | -5.136385 | 4.769522 | -0.366863 |
| xz | 285.855618 | -313.143147 | -27.287528 |
| yz | 14.248062 | -14.865898 | -0.617837 |
| 1/3 trace | -104.363701 |
| Anisotropy | 57.988422 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals | 50 |
| Secondary orbitals | 380 |
| Occupied orbitals alpha | 51 |
| Occupied orbitals beta | 49 |
| Secondary orbitals alpha | 379 |
| Secondary orbitals beta | 381 |
| Number of basis functions | 430 |
Final results
| Total energy pbe0 | -683.5331888063 | Eh |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 2.013 | (expected value: 2.000) |
IR spectrum
Selected frequency :
Report data
This HTML file
