GENERAL INFO

Title: /base-catalysis/base-catalysis-01-naphboh3-h2o/base-catalysis-01-naphboh3-h2o-orcasp base-catalysis-01-naphboh3-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2750
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
O1 B4 1.500235
O1 H3 0.971792
O2 H26 0.973734
O2 B4 1.471840
B4 C6 1.644909
B4 O5 1.500226
O5 H27 0.971796
C6 C8 1.436870
C6 C7 1.395018
C7 H18 1.103609
C7 C11 1.427049
C8 H16 1.106316
C8 C9 1.387139
C9 H17 1.104242
C9 C10 1.427397
C10 C15 1.425318
C10 C11 1.446396
C11 C12 1.427323
C12 H21 1.102732
C12 C13 1.389262
C13 C14 1.422014
C13 H22 1.102206
C14 C15 1.389799
C14 H19 1.102054
C15 H20 1.103170
O23 H25 0.991393
O23 H24 0.991393

Solvation input

CPCM Dielectric -0.04266963Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -712.31597070 Eh
Nuclear Repulsion 938.08362405 Eh
Electronic Energy -1650.39959475 Eh
One Electron Energy -2852.33734659 Eh
Two Electron Energy 1201.93775184 Eh
Potential Energy -1421.96227903 Eh
Kinetic Energy 709.64630833 Eh
Virial Ratio 2.00376196
MP2 Energy -713.52293063 Eh
Dispersion correction -0.017419373 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -2.56893 -1.23323 -3.80216
y -1.60982 2.32972 0.71990
z -0.05839 0.08499 0.02660
μ [Debye] 9.83627

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -712.3159707 Eh
CPCM Dielectric -0.04266963 Eh
Nuclear Repulsion 938.08362405 Eh
MP2 Energy -713.52293063 Eh
Dispersion correction -0.017419373 Eh

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