GENERAL INFO

Title: /Propyl_Solvation Propanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330358
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C3H8O
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 1.093719
C1 C5 1.518845
C1 H2 1.093707
C1 H3 1.091616
C5 H6 1.094329
C5 H7 1.094324
C5 C8 1.510616
C8 H9 1.100553
C8 H10 1.100507
C8 O11 1.414074
O11 H12 0.959402

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 381.89
volume 610.84
SCREENING CHARGE:
cosmo -0.025398
correction 0.024745
total -0.000653
ENERGIES [a.u.]:
Total energy -194.2093940978602
Total energy + OC corr. -194.2094701556
Dielectric energy -0.0075601969
Diel. energy + OC corr. -0.0076362546
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -191.448488 191.021231 -0.427257
y 41.963982 -42.557007 -0.593025
z 119.111758 -119.075107 0.036651
μ [Debye] 1.8601

Quadrupole moment

NUC ELEC TOTAL
xx 1103.007932 -1118.249101 -15.241169
yy 84.928375 -106.734084 -21.805709
zz 680.790580 -697.933547 -17.142967
xy -224.591117 226.982592 2.391475
xz -653.746812 650.337451 -3.409361
yz 170.674174 -175.081237 -4.407063
1/3 trace -18.063282
Anisotropy 12.021684

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 17
Occupied orbitals beta 17
Secondary orbitals alpha 155
Secondary orbitals beta 155
Number of basis functions 172

Final results

Total energy pbe0 -194.2093940979 Eh
D3 Dispersion correction -0.003433488
Multiplicity (from alpha-beta) 1
<S^2> -0.000 (expected value: 0.000)


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