Title: | /w_cn5_oh_oh2 PBE_S_distorted |
Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/58 |
Program: | TURBOMOLE 7.4.1 |
Author: | Mariusz, Radon |
Formula: | C5H3N5O2W |
Calculation type: | Geometry optimization TS |
Method(s): | U-DFT (pbe, gridsize:m5) |
Symmetry group of the molecule | c1 |
Symmetry operators: | c1(z) |
Charge | -2 |
Multiplicity | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
W1 | C8 | 2.186102 |
W1 | C9 | 2.154602 |
W1 | C13 | 2.148589 |
W1 | C7 | 2.126220 |
W1 | C12 | 2.124969 |
W1 | O3 | 1.923583 |
O2 | H14 | 0.978040 |
O2 | H15 | 0.977099 |
O3 | H16 | 0.975330 |
N4 | C9 | 1.174776 |
N5 | C8 | 1.175911 |
N6 | C7 | 1.177098 |
N10 | C13 | 1.178158 |
N11 | C12 | 1.176896 |
CAVITY VOLUME/AREA [a.u.]: | |
Surface | V1.0 |
A matrix | V1.0 |
area | 782.32 |
volume | 1589.30 |
SCREENING CHARGE: | |
cosmo | 1.962679 |
correction | 0.035413 |
total | 1.998092 |
ENERGIES [a.u.]: | |
Total energy | -683.6135123367461 |
Total energy + OC corr. | -683.6237923019 |
Dielectric energy | -0.2864142927 |
Diel. energy + OC corr. | -0.2966942579 |
-2.000000 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 23.736834 | -25.946252 | -2.209418 |
y | 2.792120 | -3.334001 | -0.541881 |
z | -11.491010 | 11.745457 | 0.254446 |
μ [Debye] | 5.8183 |
NUC | ELEC | TOTAL | |
---|---|---|---|
xx | 869.605649 | -975.784972 | -106.179323 |
yy | 687.602227 | -799.536558 | -111.934331 |
zz | 639.112931 | -733.149826 | -94.036895 |
xy | 20.474659 | -24.528279 | -4.053620 |
xz | 128.120396 | -149.252163 | -21.131766 |
yz | -40.363003 | 45.823760 | 5.460757 |
1/3 trace | -104.050183 |
Anisotropy | 41.579421 |
Serial | 1 |
Label | a |
Occupied orbitals | 50 |
Secondary orbitals | 380 |
Occupied orbitals alpha | 50 |
Occupied orbitals beta | 50 |
Secondary orbitals alpha | 380 |
Secondary orbitals beta | 380 |
Number of basis functions | 430 |
Total energy pbe | -683.6135123367 | Eh |
Multiplicity (from alpha-beta) | 1 | |
<S^2> | -0.000 | (expected value: 0.000) |