GENERAL INFO

Title: /Acid_base_properties TEOAH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328070
Program: Orca 5.0.4 - RELEASE
Author: Bandeira, Nuno
Formula: C6H15NO3
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C2 1.449062
N1 C8 1.449154
N1 C14 1.448977
C2 H4 1.112032
C2 H3 1.102613
C2 C5 1.522642
C5 H6 1.107537
C5 O22 1.405177
C5 H7 1.102354
C8 H9 1.100915
C8 C11 1.522304
C8 H10 1.113810
C11 O20 1.405543
C11 H12 1.101962
C11 H13 1.107770
C14 H15 1.100992
C14 C17 1.522085
C14 H16 1.113806
C17 H19 1.101968
C17 O24 1.405279
C17 H18 1.107726
O20 H21 0.965438
O22 H23 0.965479
O24 H25 0.965375

Solvation input

CPCM Dielectric -0.02348590Eh

Parameters:
Epsilon 38.3000
Refrac 1.4300
Epsilon function type CPCM

Radii (Å):
N 1.8600
C 2.0400
H 1.3200
O 1.8240

Total SCF energy

Value Units
Total Energy -517.39278293 Eh
Nuclear Repulsion 577.43101098 Eh
Electronic Energy -1094.82379391 Eh
One Electron Energy -1850.76074590 Eh
Two Electron Energy 755.93695200 Eh
Potential Energy -1031.05832008 Eh
Kinetic Energy 513.66553715 Eh
Virial Ratio 2.00725617

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.36832 -0.21174 1.15658
y 0.75231 -0.13597 0.61634
z -0.95714 0.21660 -0.74054
μ [Debye] 3.82619

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -517.39278293 Eh
Final Single Point Energy -517.41027843
CPCM Dielectric -0.0234859 Eh
Nuclear Repulsion 577.43101098 Eh

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