GENERAL INFO

Title: /base-reactants/base-reactants-naphboh3 base-reactants-naphboh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/203
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C10H10BO3
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 H3 0.972807
O1 B4 1.492410
O2 B4 1.486146
O2 H23 0.974359
B4 C6 1.650128
B4 O5 1.490556
O5 H24 0.973595
C6 C8 1.432084
C6 C7 1.394111
C7 C11 1.426563
C7 H18 1.104350
C8 C9 1.387240
C8 H16 1.103186
C9 H17 1.104645
C9 C10 1.427280
C10 C11 1.447429
C10 C15 1.425051
C11 C12 1.427711
C12 C13 1.389361
C12 H21 1.102780
C13 C14 1.422160
C13 H22 1.102405
C14 H19 1.102173
C14 C15 1.390051
C15 H20 1.103457

Solvation input

CPCM Dielectric -0.04474229Eh

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 -636.04946326 Eh
Nuclear Repulsion 807.05566746 Eh
Electronic Energy -1443.10513072 Eh
One Electron Energy -2485.03119542 Eh
Two Electron Energy 1041.92606470 Eh
Potential Energy -1269.64543635 Eh
Kinetic Energy 633.59597309 Eh
Virial Ratio 2.00387233
MP2 Energy -637.13389948 Eh
Dispersion correction -0.015756082 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 1.62530 -0.63987 0.98542
y 1.43282 -0.60084 0.83198
z 4.10717 -1.36050 2.74667
μ [Debye] 7.71276

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -636.04946326 Eh
CPCM Dielectric -0.04474229 Eh
Nuclear Repulsion 807.05566746 Eh
MP2 Energy -637.13389948 Eh
Dispersion correction -0.015756082 Eh

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