GENERAL INFO

Title: /Acid_base_properties Two_DMF_molecules
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328073
Program: Orca 5.0.4 - RELEASE
Author: Bandeira, Nuno
Formula: C6H14N2O2
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 1.348157
N1 C9 1.442926
N1 C5 1.441972
C2 H4 1.113885
C2 O3 1.221896
C5 H7 1.103297
C5 H8 1.098889
C5 H6 1.102825
C9 H12 1.101866
C9 H10 1.102779
C9 H11 1.096175
N13 C17 1.440481
N13 C14 1.347483
N13 C21 1.442949
C14 H16 1.112812
C14 O15 1.222286
C17 H18 1.102901
C17 H20 1.098500
C17 H19 1.102565
C21 H23 1.097091
C21 H22 1.102867
C21 H24 1.100165

Solvation input

CPCM Dielectric -0.02483092Eh

Parameters:
Epsilon 38.3000
Refrac 1.4300
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -496.38227746 Eh
Nuclear Repulsion 576.41852532 Eh
Electronic Energy -1072.80080278 Eh
One Electron Energy -1818.36323110 Eh
Two Electron Energy 745.56242832 Eh
Potential Energy -988.78655940 Eh
Kinetic Energy 492.40428194 Eh
Virial Ratio 2.00807872

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.22606 -6.59204 2.63403
y 3.22692 -1.61803 1.60889
z -2.11123 1.87009 -0.24114
μ [Debye] 7.86922

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -496.38227746 Eh
Final Single Point Energy -496.40077671
CPCM Dielectric -0.02483092 Eh
Nuclear Repulsion 576.41852532 Eh

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