GENERAL INFO

Title: Dinotefuran_R_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352934
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 C12 1.408670
O1 C10 1.412625
O2 N7 1.232294
O3 N7 1.202098
N4 H24 1.004069
N4 C13 1.347685
N4 C11 1.448770
N5 H25 1.011801
N5 C14 1.436959
N5 C13 1.336919
N6 N7 1.344751
N6 C13 1.324735
C8 C10 1.535921
C8 H15 1.093159
C8 C9 1.527707
C8 C11 1.520430
C9 C12 1.519971
C9 H17 1.090561
C9 H16 1.095568
C10 H19 1.094147
C10 H18 1.097790
C11 H20 1.093303
C11 H21 1.088842
C12 H23 1.091725
C12 H22 1.098749
C14 H26 1.086234
C14 H28 1.092872
C14 H27 1.093953

Total SCF energy

Value Units
Total Energy -719.82239710 Eh
Nuclear Repulsion 956.01323289 Eh
Electronic Energy -1675.83562998 Eh
One Electron Energy -2877.51735398 Eh
Two Electron Energy 1201.68172400 Eh
Potential Energy -1436.77578613 Eh
Kinetic Energy 716.95338903 Eh
Virial Ratio 2.00400167
Dispersion correction -0.010608480 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.32392 13.05647 -1.26745
y 9.09467 -6.38571 2.70895
z -1.79115 1.01473 -0.77642
μ [Debye] 7.85399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.8223971 Eh
Final Single Point Energy -719.83300558
Nuclear Repulsion 956.01323289 Eh
Dispersion correction -0.010608480 Eh

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