GENERAL INFO

Title: /base-reactants/base-reactants-oh1dioxane/base-reactants-oh1dioxane-orcasp base-reactants-oh1dioxane-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2700
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C4H9O3
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
O1 H2 0.980412
H3 C6 1.112995
H4 C7 1.114365
H5 C6 1.127903
C6 O10 1.428154
C6 C7 1.525009
C7 O9 1.439648
C7 H8 1.159634
O9 C12 1.439647
O10 C13 1.428171
H11 C12 1.114366
C12 C13 1.525008
C12 H15 1.159626
C13 H16 1.127907
C13 H14 1.112985

Solvation input

CPCM Dielectric -0.05075816Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
O 2.2940
H 1.2000
C 1.8500

Total SCF energy

Value Units
Total Energy -382.46882864 Eh
Nuclear Repulsion 337.92347916 Eh
Electronic Energy -720.39230780 Eh
One Electron Energy -1204.53616332 Eh
Two Electron Energy 484.14385553 Eh
Potential Energy -763.58669525 Eh
Kinetic Energy 381.11786662 Eh
Virial Ratio 2.00354474
MP2 Energy -383.12320029 Eh
Dispersion correction -0.006448047 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.01336 1.60011 1.58674
y -0.00612 0.00911 0.00299
z -1.41410 -1.74030 -3.15441
μ [Debye] 8.97512

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -382.46882864 Eh
CPCM Dielectric -0.05075816 Eh
Nuclear Repulsion 337.92347916 Eh
MP2 Energy -383.12320029 Eh
Dispersion correction -0.006448047 Eh

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