GENERAL INFO

Title: Dinotefuran_R_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352935
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 1.407148
O1 C12 1.415864
O2 N7 1.231790
O3 N7 1.202318
N4 H24 1.003773
N4 C13 1.347309
N4 C11 1.450715
N5 C14 1.436934
N5 H25 1.011599
N5 C13 1.336763
N6 C13 1.324885
N6 N7 1.344404
C8 C11 1.519016
C8 C10 1.526973
C8 H15 1.093398
C8 C9 1.525532
C9 H17 1.089803
C9 H16 1.094686
C9 C12 1.523794
C10 H19 1.093523
C10 H18 1.102633
C11 H21 1.093402
C11 H20 1.088527
C12 H23 1.093016
C12 H22 1.095931
C14 H27 1.092947
C14 H26 1.086181
C14 H28 1.093953

Total SCF energy

Value Units
Total Energy -719.82263786 Eh
Nuclear Repulsion 957.62419614 Eh
Electronic Energy -1677.44683400 Eh
One Electron Energy -2880.78838831 Eh
Two Electron Energy 1203.34155431 Eh
Potential Energy -1436.77811834 Eh
Kinetic Energy 716.95548048 Eh
Virial Ratio 2.00399907
Dispersion correction -0.010615728 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.45303 13.13458 -1.31845
y 6.47133 -4.16946 2.30187
z 3.64986 -3.02928 0.62058
μ [Debye] 6.92472

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.82263786 Eh
Final Single Point Energy -719.83325359
Nuclear Repulsion 957.62419614 Eh
Dispersion correction -0.010615728 Eh

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