GENERAL INFO

Title: /base-reactants/base-reactants-oh2dioxane base-reactants-oh2dioxane-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/187
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C8H17O5
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 0.978971
H3 C6 1.108917
H4 C7 1.112823
H5 C6 1.125359
C6 O10 1.429449
C6 C7 1.525533
C7 H8 1.134432
C7 O9 1.441490
O9 C12 1.431459
O10 C13 1.419696
H11 C12 1.113703
C12 C13 1.526562
C12 H15 1.130165
C13 H14 1.112119
C13 H16 1.125965
H17 C20 1.108947
H18 C21 1.112814
H19 C20 1.125365
C20 C21 1.525557
C20 O24 1.429439
C21 H22 1.134416
C21 O23 1.441498
O23 C26 1.431495
O24 C27 1.419657
H25 C26 1.113703
C26 H29 1.130216
C26 C27 1.526583
C27 H28 1.112114
C27 H30 1.125983

Solvation input

CPCM Dielectric -0.04183220Eh

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 -689.28343900 Eh
Nuclear Repulsion 916.53002487 Eh
Electronic Energy -1605.81346387 Eh
One Electron Energy -2781.94820858 Eh
Two Electron Energy 1176.13474471 Eh
Potential Energy -1376.12191410 Eh
Kinetic Energy 686.83847509 Eh
Virial Ratio 2.00355974
MP2 Energy -690.46399016 Eh
Dispersion correction -0.014147846 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.06164 -0.25608 -0.19445
y 0.47787 -2.00200 -1.52413
z -0.15234 0.63809 0.48574
μ [Debye] 4.09595

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -689.283439 Eh
CPCM Dielectric -0.0418322 Eh
Nuclear Repulsion 916.53002487 Eh
MP2 Energy -690.46399016 Eh
Dispersion correction -0.014147846 Eh

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