GENERAL INFO

Title: /Ethyl_Solvation Ethanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330375
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C2H6O
Calculation type: Single point
Method(s): U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge 0
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
C1 H4 1.091863
C1 H2 1.092226
C1 H3 1.091879
C1 C5 1.507731
C5 H7 1.099449
C5 H6 1.099469
C5 O8 1.415300
O8 H9 0.959530

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 311.43
volume 464.29
SCREENING CHARGE:
cosmo -0.022121
correction 0.021501
total -0.000620
ENERGIES [a.u.]:
Total energy -154.9296625016823
Total energy + OC corr. -154.9297498493
Dielectric energy -0.0075004133
Diel. energy + OC corr. -0.0075877610
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -1.544397 1.990229 0.445832
y -5.359219 5.074588 -0.284631
z 41.679492 -41.113792 0.565700
μ [Debye] 1.9685

Quadrupole moment

NUC ELEC TOTAL
xx 17.098781 -32.155977 -15.057196
yy 83.956415 -98.304341 -14.347927
zz 116.433059 -127.807918 -11.374859
xy -0.148763 0.991977 0.843214
xz 6.757576 -5.625484 1.132093
yz 31.909696 -30.696309 1.213387
1/3 trace -13.593327
Anisotropy 4.673944

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 13
Occupied orbitals beta 13
Secondary orbitals alpha 116
Secondary orbitals beta 116
Number of basis functions 129

Final results

Total energy pbe0 -154.9296625017 Eh
D3 Dispersion correction -0.001853024
Multiplicity (from alpha-beta) 1
<S^2> 0.000 (expected value: 0.000)


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