Title: | /w_cn5_oh_oh2 PBE0_S_pentabpy_Tcorr |
Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/59 |
Program: | TURBOMOLE 7.4.1 |
Author: | Mariusz, Radon |
Formula: | C5H3N5O2W |
Calculation type: | Geometry optimization |
Method(s): | U-DFT (pbe0, gridsize:m5) |
Symmetry group of the molecule | c1 |
Symmetry operators: | c1(z) |
Charge | -2 |
Multiplicity | 3 |
Atom1 | Atom2 | Distance |
---|---|---|
W1 | O2 | 2.237795 |
W1 | C7 | 2.172999 |
W1 | C9 | 2.167596 |
W1 | C12 | 2.166876 |
W1 | C8 | 2.162445 |
W1 | C13 | 2.145620 |
W1 | O3 | 1.967528 |
O2 | H14 | 0.963881 |
O2 | H15 | 0.963567 |
O3 | H16 | 0.963094 |
N4 | C9 | 1.159415 |
N5 | C8 | 1.160807 |
N6 | C7 | 1.158895 |
N10 | C13 | 1.161950 |
N11 | C12 | 1.160285 |
CAVITY VOLUME/AREA [a.u.]: | |
Surface | V1.0 |
A matrix | V1.0 |
area | 784.62 |
volume | 1612.83 |
SCREENING CHARGE: | |
cosmo | 1.965788 |
correction | 0.032170 |
total | 1.997958 |
ENERGIES [a.u.]: | |
Total energy | -683.5251199742938 |
Total energy + OC corr. | -683.5350015706 |
Dielectric energy | -0.3030011794 |
Diel. energy + OC corr. | -0.3128827758 |
-2.000000 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 13.193198 | -14.760119 | -1.566921 |
y | 8.746712 | -9.686623 | -0.939911 |
z | -24.079615 | 26.840257 | 2.760643 |
μ [Debye] | 8.4146 |
NUC | ELEC | TOTAL | |
---|---|---|---|
xx | 771.669934 | -873.161401 | -101.491466 |
yy | 928.590789 | -1052.562391 | -123.971602 |
zz | 517.297027 | -604.586776 | -87.289750 |
xy | -19.903976 | 20.825172 | 0.921196 |
xz | 267.630912 | -296.133133 | -28.502221 |
yz | 7.445356 | -8.380937 | -0.935581 |
1/3 trace | -104.250939 |
Anisotropy | 58.894850 |
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 |
Total energy pbe0 | -683.5304229162 | Eh |
Multiplicity (from alpha-beta) | 3 | |
<S^2> | 0.736 | (expected value: 2.000) |