GENERAL INFO

Title: /Acid_base_properties Deprotonated_TEOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328069
Program: Orca 5.0.4 - RELEASE
Author: Bandeira, Nuno
Formula: C6H14NO3
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 -1

Bond distances

Atom1 Atom2 Distance
N1 C2 1.446996
N1 C8 1.453577
N1 C14 1.446825
C2 H4 1.113694
C2 H3 1.102482
C2 C5 1.522167
C5 H6 1.107808
C5 O21 1.406629
C5 H7 1.102580
C8 C11 1.546693
C8 H9 1.102975
C8 H10 1.115523
C11 H13 1.150449
C11 O20 1.321269
C11 H12 1.151197
C14 H15 1.102026
C14 C17 1.521464
C14 H16 1.115462
C17 H19 1.102062
C17 O23 1.406782
C17 H18 1.107463
O21 H22 0.965486
O23 H24 0.965383

Solvation input

CPCM Dielectric -0.11795067Eh

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 -516.86069106 Eh
Nuclear Repulsion 563.79210162 Eh
Electronic Energy -1080.65279268 Eh
One Electron Energy -1836.25568369 Eh
Two Electron Energy 755.60289100 Eh
Potential Energy -1030.03671645 Eh
Kinetic Energy 513.17602539 Eh
Virial Ratio 2.00718012

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -2.18455 -2.41354 -4.59809
y 0.79911 0.17977 0.97888
z -0.92953 -0.68175 -1.61128
μ [Debye] 12.63170

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -516.86069106 Eh
Final Single Point Energy -516.87898508
CPCM Dielectric -0.11795067 Eh
Nuclear Repulsion 563.79210162 Eh

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