GENERAL INFO

Title: Dinotefuran_R_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352931
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14N4O3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C10 1.407071
O1 C12 1.410557
O2 N7 1.231835
O3 N7 1.202148
N4 H24 1.003843
N4 C13 1.346505
N4 C11 1.450322
N5 C13 1.336791
N5 H25 1.012027
N5 C14 1.437132
N6 C13 1.324877
N6 N7 1.343788
C8 C10 1.527862
C8 H15 1.096393
C8 C11 1.521103
C8 C9 1.532355
C9 C12 1.539983
C9 H16 1.093345
C9 H17 1.090342
C10 H19 1.090552
C10 H18 1.097961
C11 H20 1.092531
C11 H21 1.089182
C12 H23 1.096421
C12 H22 1.092359
C14 H27 1.093707
C14 H26 1.086212
C14 H28 1.093047

Total SCF energy

Value Units
Total Energy -719.82159122 Eh
Nuclear Repulsion 965.36543693 Eh
Electronic Energy -1685.18702815 Eh
One Electron Energy -2896.48904790 Eh
Two Electron Energy 1211.30201975 Eh
Potential Energy -1436.77281568 Eh
Kinetic Energy 716.95122446 Eh
Virial Ratio 2.00400357
Dispersion correction -0.010915208 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.82156 13.19946 -1.62210
y 2.87589 -1.19838 1.67751
z -7.36738 4.99959 -2.36778
μ [Debye] 8.44996

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.82159122 Eh
Final Single Point Energy -719.83250643
Nuclear Repulsion 965.36543693 Eh
Dispersion correction -0.010915208 Eh

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