GENERAL INFO

Title: /base-reactants/base-reactants-obpin/base-reactants-obpin-orcasp base-reactants-obpin-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2704
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C6H12BO3
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 B2 1.275983
B2 O8 1.480475
B2 O10 1.480472
H3 C5 1.108174
H4 C5 1.108904
C5 C9 1.544251
C5 H6 1.111375
H7 C11 1.106727
O8 C9 1.408130
C9 C12 1.583750
C9 C15 1.533985
O10 C12 1.408152
C11 H14 1.111537
C11 H16 1.110284
C11 C12 1.533983
C12 C18 1.544277
H13 C15 1.110290
C15 H19 1.106722
C15 H17 1.111554
C18 H22 1.111340
C18 H20 1.108173
C18 H21 1.108897

Solvation input

CPCM Dielectric -0.05059306Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
O 2.2940
B 1.9200
H 1.2000
C 1.8500

Total SCF energy

Value Units
Total Energy -485.24424886 Eh
Nuclear Repulsion 576.06108650 Eh
Electronic Energy -1061.30533537 Eh
One Electron Energy -1819.12707065 Eh
Two Electron Energy 757.82173529 Eh
Potential Energy -968.62092156 Eh
Kinetic Energy 483.37667270 Eh
Virial Ratio 2.00386360
MP2 Energy -486.08593658 Eh
Dispersion correction -0.011584225 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.58366 0.42285 -0.16081
y -4.84798 3.50715 -1.34083
z -15.45155 11.17995 -4.27160
μ [Debye] 11.38722

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -485.24424886 Eh
CPCM Dielectric -0.05059306 Eh
Nuclear Repulsion 576.0610865 Eh
MP2 Energy -486.08593658 Eh
Dispersion correction -0.011584225 Eh

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