GENERAL INFO

Title: Dinotefuran_S_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352909
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 1.404971
O1 C12 1.402997
O2 N7 1.232378
O3 N7 1.202248
N4 H24 1.003400
N4 C13 1.346896
N4 C11 1.448149
N5 H25 1.011784
N5 C14 1.436827
N5 C13 1.336922
N6 N7 1.344207
N6 C13 1.324985
C8 C11 1.524030
C8 C10 1.544369
C8 H15 1.090347
C8 C9 1.539352
C9 C12 1.526320
C9 H16 1.090248
C9 H17 1.092395
C10 H18 1.090163
C10 H19 1.101920
C11 H21 1.093422
C11 H20 1.089301
C12 H23 1.090537
C12 H22 1.101204
C14 H28 1.086186
C14 H26 1.093074
C14 H27 1.093891

Total SCF energy

Value Units
Total Energy -719.82200925 Eh
Nuclear Repulsion 956.16218557 Eh
Electronic Energy -1675.98419482 Eh
One Electron Energy -2877.82601723 Eh
Two Electron Energy 1201.84182241 Eh
Potential Energy -1436.78109303 Eh
Kinetic Energy 716.95908378 Eh
Virial Ratio 2.00399315
Dispersion correction -0.010591917 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.04065 13.59305 -1.44760
y -9.26771 6.53689 -2.73081
z -2.37927 1.52325 -0.85602
μ [Debye] 8.15187

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.82200925 Eh
Final Single Point Energy -719.83260117
Nuclear Repulsion 956.16218557 Eh
Dispersion correction -0.010591917 Eh

Report data Creative Commons License
This HTML file Creative Commons License