GENERAL INFO

Title: Dinotefuran_R_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352937
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 1.404810
O1 C10 1.405501
O2 N7 1.232211
O3 N7 1.202620
N4 C13 1.346708
N4 H24 1.003409
N4 C11 1.449106
N5 H25 1.011564
N5 C14 1.437062
N5 C13 1.337012
N6 N7 1.344092
N6 C13 1.325449
C8 H15 1.090566
C8 C10 1.536933
C8 C11 1.526324
C8 C9 1.542859
C9 C12 1.534848
C9 H17 1.089976
C9 H16 1.093467
C10 H18 1.092508
C10 H19 1.099040
C11 H21 1.089088
C11 H20 1.092660
C12 H23 1.090694
C12 H22 1.099458
C14 H27 1.093075
C14 H28 1.086182
C14 H26 1.093878

Total SCF energy

Value Units
Total Energy -719.82302421 Eh
Nuclear Repulsion 959.06600434 Eh
Electronic Energy -1678.88902855 Eh
One Electron Energy -2883.70720193 Eh
Two Electron Energy 1204.81817338 Eh
Potential Energy -1436.77332116 Eh
Kinetic Energy 716.95029695 Eh
Virial Ratio 2.00400687
Dispersion correction -0.010643351 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.58227 13.16734 -1.41492
y 8.31536 -5.82967 2.48569
z 1.32947 -1.41442 -0.08494
μ [Debye] 7.27322

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.82302421 Eh
Final Single Point Energy -719.83366756
Nuclear Repulsion 959.06600434 Eh
Dispersion correction -0.010643351 Eh

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