GENERAL INFO

Title: /Ethyl_Optimizations 02_V_IV_OCH3_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330446
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C6H15O4V
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

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 O4 1.877858
V1 O5 1.861912
V1 O3 1.856610
V1 O2 1.607320
O3 C12 1.379548
O4 C6 1.380263
O5 C9 1.384892
C6 C19 1.524247
C6 H8 1.105624
C6 H7 1.105256
C9 C15 1.520640
C9 H11 1.105036
C9 H10 1.102002
C12 C23 1.521397
C12 H13 1.105416
C12 H14 1.104470
C15 H18 1.096704
C15 H16 1.093930
C15 H17 1.092519
C19 H20 1.096305
C19 H21 1.093391
C19 H22 1.093194
C23 H24 1.096115
C23 H26 1.093865
C23 H25 1.093237

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x 7.755367 -8.309223 -0.553856
y 11.416295 -10.990679 0.425616
z -3.292399 3.903870 0.611470
μ [Debye] 2.3596

Quadrupole moment

NUC ELEC TOTAL
xx 1410.368352 -1481.274204 -70.905853
yy 736.193358 -804.368003 -68.174645
zz 219.134931 -288.814844 -69.679913
xy -138.271278 139.343178 1.071900
xz -3.947017 4.269441 0.322425
yz 63.092648 -63.266739 -0.174091
1/3 trace -69.586804
Anisotropy 3.076335

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 54
Occupied orbitals beta 53
Secondary orbitals alpha 391
Secondary orbitals beta 392
Number of basis functions 445

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -1482.177648473 Eh
D3 Dispersion correction -0.016036106
Multiplicity (from alpha-beta) 2
<S^2> 0.759 (expected value: 0.750)

IR spectrum

Selected frequency :


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