GENERAL INFO

Title: /base-reactants/base-reactants-bpinoh base-reactants-bpinoh-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/219
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C6H13BO3
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 B3 1.365222
O1 H2 0.973141
B3 O9 1.386304
B3 O19 1.379177
H4 C5 1.108516
C5 H6 1.107849
C5 H7 1.105314
C5 C11 1.525136
H8 C10 1.107514
O9 C11 1.454679
C10 C11 1.533386
C10 H12 1.107864
C10 H14 1.107488
C11 C17 1.584580
H13 C16 1.107241
H15 C16 1.107898
C16 H21 1.107567
C16 C17 1.533780
C17 O19 1.452225
C17 C20 1.525451
H18 C20 1.108564
C20 H22 1.105305
C20 H23 1.107669

Solvation input

CPCM Dielectric -0.00577094Eh

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 -485.79317714 Eh
Nuclear Repulsion 591.32889238 Eh
Electronic Energy -1077.12206951 Eh
One Electron Energy -1836.50130569 Eh
Two Electron Energy 759.37923618 Eh
Potential Energy -969.73166411 Eh
Kinetic Energy 483.93848698 Eh
Virial Ratio 2.00383249
MP2 Energy -486.62685138 Eh
Dispersion correction -0.011888117 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.29445 12.20503 -1.08942
y 0.90882 -0.30578 0.60304
z -0.30058 0.11295 -0.18762
μ [Debye] 3.20075

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -485.79317714 Eh
CPCM Dielectric -0.00577094 Eh
Nuclear Repulsion 591.32889238 Eh
MP2 Energy -486.62685138 Eh
Dispersion correction -0.011888117 Eh

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