GENERAL INFO

Title: /Acid_base_properties protonated_DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328074
Program: Orca 5.0.4 - RELEASE
Author: Bandeira, Nuno
Formula: C6H15N2O2
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 C9 1.452246
N1 C5 1.452173
N1 C2 1.303296
C2 O3 1.270839
C2 H4 1.099754
O3 H13 1.078067
C5 H7 1.099639
C5 H8 1.096743
C5 H6 1.099646
C9 H12 1.099686
C9 H11 1.094633
C9 H10 1.099831
N14 C18 1.450033
N14 C15 1.323059
N14 C22 1.448898
C15 O16 1.245967
C15 H17 1.104451
C18 H21 1.097324
C18 H19 1.100861
C18 H20 1.100511
C22 H25 1.098561
C22 H24 1.095503
C22 H23 1.102070

Solvation input

CPCM Dielectric -0.07827570Eh

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 -496.83910705 Eh
Nuclear Repulsion 556.07864761 Eh
Electronic Energy -1052.91775466 Eh
One Electron Energy -1764.10396617 Eh
Two Electron Energy 711.18621150 Eh
Potential Energy -989.66867831 Eh
Kinetic Energy 492.82957125 Eh
Virial Ratio 2.00813575

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.74334 -5.05096 1.69237
y 1.42324 -0.69541 0.72783
z -2.32812 2.47400 0.14588
μ [Debye] 4.69727

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -496.83910705 Eh
Final Single Point Energy -496.85414087
CPCM Dielectric -0.0782757 Eh
Nuclear Repulsion 556.07864761 Eh

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