GENERAL INFO

Title: /base-reactants/base-reactants-6cnnaphboh2/base-reactants-6cnnaphboh2-orcasp base_reactants_6cnnaphboh2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5228
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C11H8BNO2
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 H3 0.972464
O1 B4 1.375853
O2 H21 0.972623
O2 B4 1.375807
B4 C5 1.572154
C5 C7 1.431000
C5 C6 1.395810
C6 C10 1.422544
C6 H17 1.101556
C7 C8 1.384336
C7 H15 1.100511
C8 C9 1.427275
C8 H16 1.101275
C9 C14 1.420444
C9 C10 1.443659
C10 C11 1.427362
C11 C12 1.382250
C11 H19 1.100933
C12 H20 1.099007
C12 C13 1.433006
C13 C14 1.398314
C13 C22 1.433387
C14 H18 1.100030
C22 N23 1.174621

Solvation input

CPCM Dielectric -0.01266644Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -652.31543551 Eh
Nuclear Repulsion 824.01141155 Eh
Electronic Energy -1476.32684706 Eh
One Electron Energy -2521.18103059 Eh
Two Electron Energy 1044.85418353 Eh
Potential Energy -1301.98739319 Eh
Kinetic Energy 649.67195767 Eh
Virial Ratio 2.00406894
MP2 Energy -653.41650047 Eh
Dispersion correction -0.016165098 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.79645 0.25556 -0.54090
y -1.21722 0.36112 -0.85610
z -4.42930 1.11076 -3.31854
μ [Debye] 8.81905

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -652.31543551 Eh
CPCM Dielectric -0.01266644 Eh
Nuclear Repulsion 824.01141155 Eh
MP2 Energy -653.41650047 Eh
Dispersion correction -0.016165098 Eh

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