GENERAL INFO

Title: /base-catalysis/base-catalysis-00-ts-naphboh3-ts0 base-catalysis-00-ts-naphboh3-ts0-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/241
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 B3 1.397595
O1 H2 1.015717
B3 O5 1.401260
B3 O4 1.407303
O4 H24 0.973165
O5 H23 0.973747
H6 C8 1.102780
H7 C9 1.103798
C8 C11 1.422655
C8 C9 1.389483
C9 C12 1.427355
H10 C14 1.112490
C11 H13 1.102270
C11 C15 1.390108
C12 C14 1.432004
C12 C16 1.446866
C14 C17 1.400474
C15 C16 1.425444
C15 H18 1.103696
C16 C19 1.426151
C17 C20 1.438434
C19 H21 1.106639
C19 C20 1.391319
C20 H22 1.108314

Solvation input

CPCM Dielectric -0.04409502Eh

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 -636.00281176 Eh
Nuclear Repulsion 784.82757204 Eh
Electronic Energy -1420.83038380 Eh
One Electron Energy -2439.63468138 Eh
Two Electron Energy 1018.80429758 Eh
Potential Energy -1269.55518948 Eh
Kinetic Energy 633.55237772 Eh
Virial Ratio 2.00386777
MP2 Energy -637.08581524 Eh
Dispersion correction -0.015410989 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -8.27352 5.27900 -2.99452
y -0.25084 0.11131 -0.13953
z -0.62976 -0.23420 -0.86396
μ [Debye] 7.92986

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -636.00281176 Eh
CPCM Dielectric -0.04409502 Eh
Nuclear Repulsion 784.82757204 Eh
MP2 Energy -637.08581524 Eh
Dispersion correction -0.015410989 Eh

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