GENERAL INFO

Title: Dinotefuran_S_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352906
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 1.406739
O1 C12 1.414043
O2 N7 1.232203
O3 N7 1.202625
N4 H24 1.003241
N4 C13 1.345779
N4 C11 1.448625
N5 C14 1.437056
N5 H25 1.011690
N5 C13 1.336986
N6 N7 1.343623
N6 C13 1.325770
C8 C11 1.528594
C8 C10 1.522792
C8 H15 1.090548
C8 C9 1.533325
C9 C12 1.543135
C9 H17 1.091503
C9 H16 1.090082
C10 H18 1.100078
C10 H19 1.092666
C11 H20 1.091736
C11 H21 1.089419
C12 H23 1.096056
C12 H22 1.092045
C14 H28 1.093093
C14 H26 1.086208
C14 H27 1.093824

Total SCF energy

Value Units
Total Energy -719.82352113 Eh
Nuclear Repulsion 963.17769208 Eh
Electronic Energy -1683.00121321 Eh
One Electron Energy -2891.98874129 Eh
Two Electron Energy 1208.98752808 Eh
Potential Energy -1436.77562383 Eh
Kinetic Energy 716.95210270 Eh
Virial Ratio 2.00400504
Dispersion correction -0.010794084 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.65568 13.98896 -1.66672
y -4.34505 2.53228 -1.81277
z 1.51363 -1.40898 0.10465
μ [Debye] 6.26492

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.82352113 Eh
Final Single Point Energy -719.83431521
Nuclear Repulsion 963.17769208 Eh
Dispersion correction -0.010794084 Eh

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