GENERAL INFO

Title: /Methyl_Solvation Methanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330394
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: CH4O
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
O1 C2 1.409639
O1 H6 0.959201
C2 H5 1.097430
C2 H4 1.097410
C2 H3 1.090543

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 241.50
volume 326.05
SCREENING CHARGE:
cosmo -0.017357
correction 0.016859
total -0.000497
ENERGIES [a.u.]:
Total energy -115.6448390763255
Total energy + OC corr. -115.6449337033
Dielectric energy -0.0076361728
Diel. energy + OC corr. -0.0077307998
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 80.673964 -79.940303 0.733662
y -23.109532 23.338648 0.229116
z -15.724253 15.912128 0.187875
μ [Debye] 2.0111

Quadrupole moment

NUC ELEC TOTAL
xx 381.276714 -385.559641 -4.282927
yy 54.069337 -62.248894 -8.179557
zz 24.778148 -35.308174 -10.530026
xy -117.412652 118.007555 0.594903
xz -62.084332 61.934507 -0.149825
yz 10.576840 -11.536845 -0.960006
1/3 trace -7.664170
Anisotropy 5.810443

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 9
Occupied orbitals beta 9
Secondary orbitals alpha 77
Secondary orbitals beta 77
Number of basis functions 86

Final results

Total energy pbe0 -115.6448390763 Eh
D3 Dispersion correction -0.000609456
Multiplicity (from alpha-beta) 1
<S^2> -0.000 (expected value: 0.000)


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