GENERAL INFO

Title: /base-catalysis/base-catalysis-02-ts-naphboh3-ts1 base-catalysis-02-ts-naphboh3-ts1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/237
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C10H12BO4
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
B1 O2 1.416854
B1 O8 1.412927
B1 O7 1.422288
O2 H6 0.977412
H3 O5 0.973197
H4 O5 1.093071
O7 H27 0.985847
O8 H26 0.972158
H9 C10 1.108590
C10 C14 1.428415
C10 C11 1.397525
C11 C16 1.434600
H12 C13 1.103161
C13 C14 1.427428
C13 C15 1.389307
C14 C18 1.447405
C15 C21 1.422109
C15 H17 1.102438
C16 C19 1.387803
C16 H20 1.105802
C18 C22 1.424922
C18 C19 1.428047
C19 H24 1.105326
C21 H23 1.102068
C21 C22 1.390173
C22 H25 1.103338

Solvation input

CPCM Dielectric -0.04372157Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -712.26821734 Eh
Nuclear Repulsion 941.57099040 Eh
Electronic Energy -1653.83920774 Eh
One Electron Energy -2859.14466704 Eh
Two Electron Energy 1205.30545930 Eh
Potential Energy -1421.87826682 Eh
Kinetic Energy 709.61004948 Eh
Virial Ratio 2.00374596
MP2 Energy -713.47900227 Eh
Dispersion correction -0.017664914 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 5.15810 -1.50240 3.65570
y 2.90283 -2.61318 0.28964
z 2.40273 -1.51703 0.88570
μ [Debye] 9.58918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -712.26821734 Eh
CPCM Dielectric -0.04372157 Eh
Nuclear Repulsion 941.5709904 Eh
MP2 Energy -713.47900227 Eh
Dispersion correction -0.017664914 Eh

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