GENERAL INFO

Title: /Methyl_Solvation 02_V_IV_OCH3_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330411
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C3H9O4V
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 -1
Multiplicity 2

Bond distances

Atom1 Atom2 Distance
V1 O2 1.606713
V1 O3 1.865744
V1 O4 1.871995
V1 O5 1.857098
O3 C14 1.378283
O4 C6 1.380728
O5 C10 1.381942
C6 H8 1.104454
C6 H7 1.103793
C6 H9 1.104688
C10 H13 1.100287
C10 H11 1.104319
C10 H12 1.104204
C14 H16 1.104844
C14 H17 1.102217
C14 H15 1.103765

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 616.01
volume 1118.42
SCREENING CHARGE:
cosmo 0.962479
correction 0.035778
total 0.998257
ENERGIES [a.u.]:
Total energy -1364.3948191722741
Total energy + OC corr. -1364.3991350182
Dielectric energy -0.0791177845
Diel. energy + OC corr. -0.0834336304
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x 21.174968 -21.800088 -0.625121
y -8.997292 9.565333 0.568040
z 12.790225 -11.651108 1.139117
μ [Debye] 3.6045

Quadrupole moment

NUC ELEC TOTAL
xx 593.769554 -642.426213 -48.656659
yy 445.285894 -494.996841 -49.710947
zz 192.399632 -247.232393 -54.832762
xy -122.474765 122.197729 -0.277035
xz -4.633682 4.932177 0.298495
yz 22.008156 -21.535405 0.472751
1/3 trace -51.066789
Anisotropy 5.823436

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 42
Occupied orbitals beta 41
Secondary orbitals alpha 274
Secondary orbitals beta 275
Number of basis functions 316

Final results

Total energy pbe0 -1364.394819172 Eh
D3 Dispersion correction -0.008631331
Multiplicity (from alpha-beta) 2
<S^2> 0.758 (expected value: 0.750)


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