GENERAL INFO

Title: /base-reactants/base-reactants-naphboh2 base-reactants-naphboh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/205
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C10H9BO2
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 0.972385
O1 B4 1.377991
O2 H22 0.972566
O2 B4 1.378203
B4 C5 1.568684
C5 C7 1.431385
C5 C6 1.395702
C6 C10 1.423919
C6 H17 1.101878
C7 C8 1.384606
C7 H15 1.100719
C8 C9 1.426820
C8 H16 1.101753
C9 C14 1.425489
C9 C10 1.443812
C10 C11 1.426784
C11 C12 1.386712
C11 H20 1.101484
C12 H21 1.100653
C12 C13 1.421899
C13 C14 1.387408
C13 H18 1.100795
C14 H19 1.101487

Solvation input

CPCM Dielectric -0.00905692Eh

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 -560.31011905 Eh
Nuclear Repulsion 688.43602727 Eh
Electronic Energy -1248.74614632 Eh
One Electron Energy -2127.93227818 Eh
Two Electron Energy 879.18613186 Eh
Potential Energy -1118.35232873 Eh
Kinetic Energy 558.04220969 Eh
Virial Ratio 2.00406405
MP2 Energy -561.26544685 Eh
Dispersion correction -0.014584315 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.32372 -1.38881 -0.06509
y 1.72829 -1.87925 -0.15096
z 4.32621 -5.23639 -0.91018
μ [Debye] 2.35093

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -560.31011905 Eh
CPCM Dielectric -0.00905692 Eh
Nuclear Repulsion 688.43602727 Eh
MP2 Energy -561.26544685 Eh
Dispersion correction -0.014584315 Eh

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