GENERAL INFO

Title: /Methyl_B3LYP 01_V_V_OCH3_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330357
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C3H9O4V
Calculation type: Single point
Method(s): U-DFT (b3-lyp, 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
V1 O5 1.754486
V1 O4 1.754839
V1 O2 1.563981
V1 O3 1.754211
O3 C14 1.399928
O4 C6 1.400065
O5 C10 1.399990
C6 H9 1.095173
C6 H7 1.094485
C6 H8 1.094478
C10 H13 1.095150
C10 H12 1.094442
C10 H11 1.094527
C14 H16 1.094484
C14 H15 1.095133
C14 H17 1.094485

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 620.10
volume 1089.72
SCREENING CHARGE:
cosmo -0.030078
correction 0.029234
total -0.000843
ENERGIES [a.u.]:
Total energy -1364.6968988909446
Total energy + OC corr. -1364.6969003441
Dielectric energy -0.0087371667
Diel. energy + OC corr. -0.0087386199
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 1.249842 -1.265376 -0.015534
y -0.684658 0.683841 -0.000818
z -42.901927 43.217748 0.315820
μ [Debye] 0.8037

Quadrupole moment

NUC ELEC TOTAL
xx 565.927156 -602.376050 -36.448895
yy 567.259929 -603.657697 -36.397768
zz 134.910564 -183.501770 -48.591206
xy 4.312830 -4.181757 0.131073
xz 0.779923 -0.706237 0.073685
yz -1.400551 1.353466 -0.047085
1/3 trace -40.479290
Anisotropy 12.171016

Orbitals specifications

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

Final results

Total energy b3-lyp -1364.696898891 Eh
D3 Dispersion correction -0.013417167
Multiplicity (from alpha-beta) 1
<S^2> 0.000 (expected value: 0.000)


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