GENERAL INFO

Title: /base-reactants/base-reactants-14dioxane base-reactants-14dioxane-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/229
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C4H8O2
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
H1 C4 1.109430
H2 C5 1.109427
H3 C4 1.119343
C4 C5 1.527075
C4 O8 1.420944
C5 O7 1.420942
C5 H6 1.119352
O7 C10 1.420939
O8 C11 1.420947
H9 C10 1.109421
C10 H13 1.119343
C10 C11 1.527075
C11 H12 1.109427
C11 H14 1.119352

Solvation input

CPCM Dielectric -0.00399621Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
H 1.2000
C 1.8500
O 2.2940

Total SCF energy

Value Units
Total Energy -306.81026236 Eh
Nuclear Repulsion 263.32179190 Eh
Electronic Energy -570.13205426 Eh
One Electron Energy -940.16717222 Eh
Two Electron Energy 370.03511796 Eh
Potential Energy -612.45128069 Eh
Kinetic Energy 305.64101833 Eh
Virial Ratio 2.00382555
MP2 Energy -307.33201902 Eh
Dispersion correction -0.005310612 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00001 0.00001 0.00002
y 0.00000 -0.00000 -0.00000
z 0.00001 -0.00001 -0.00000
μ [Debye] 0.00004

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -306.81026236 Eh
CPCM Dielectric -0.00399621 Eh
Nuclear Repulsion 263.3217919 Eh
MP2 Energy -307.33201902 Eh
Dispersion correction -0.005310612 Eh

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