GENERAL INFO

Title: /base-reactants/base-reactants-bpinoh2 base-reactants-bpinoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/217
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C6H14BO4
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 0.972703
O1 B3 1.466856
B3 O9 1.530534
B3 O24 1.459615
B3 O19 1.507174
H4 C5 1.111655
C5 C11 1.535341
C5 H7 1.107362
C5 H6 1.110752
H8 C10 1.111791
O9 C11 1.402262
C10 C11 1.547220
C10 H14 1.109808
C10 H12 1.107345
C11 C17 1.587661
H13 C16 1.109131
H15 C16 1.108059
C16 C17 1.548917
C16 H21 1.112146
C17 O19 1.399319
C17 C20 1.536789
H18 C20 1.112039
C20 H23 1.110773
C20 H22 1.106543
O24 H25 0.972369

Solvation input

CPCM Dielectric -0.04434079Eh

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 -561.52643583 Eh
Nuclear Repulsion 715.33902497 Eh
Electronic Energy -1276.86546080 Eh
One Electron Energy -2204.81680275 Eh
Two Electron Energy 927.95134195 Eh
Potential Energy -1120.98850541 Eh
Kinetic Energy 559.46206959 Eh
Virial Ratio 2.00368991
MP2 Energy -562.48845378 Eh
Dispersion correction -0.013212345 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -13.98874 11.67933 -2.30941
y 0.01774 0.28370 0.30144
z -2.79508 1.87904 -0.91603
μ [Debye] 6.36128

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -561.52643583 Eh
CPCM Dielectric -0.04434079 Eh
Nuclear Repulsion 715.33902497 Eh
MP2 Energy -562.48845378 Eh
Dispersion correction -0.013212345 Eh

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