GENERAL INFO

Title: Dinotefuran_S_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352902
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 1.402149
O1 C12 1.405775
O2 N7 1.231979
O3 N7 1.202475
N4 H24 1.003900
N4 C13 1.347501
N4 C11 1.451020
N5 C14 1.437062
N5 H25 1.011814
N5 C13 1.336817
N6 C13 1.325043
N6 N7 1.344311
C8 H15 1.090805
C8 C9 1.541173
C8 C11 1.522741
C8 C10 1.541580
C9 C12 1.528283
C9 H17 1.092112
C9 H16 1.089667
C10 H19 1.104789
C10 H18 1.091086
C11 H20 1.093601
C11 H21 1.088399
C12 H23 1.090387
C12 H22 1.100712
C14 H28 1.093084
C14 H26 1.086166
C14 H27 1.093998

Total SCF energy

Value Units
Total Energy -719.82213192 Eh
Nuclear Repulsion 957.52324355 Eh
Electronic Energy -1677.34537546 Eh
One Electron Energy -2880.56653331 Eh
Two Electron Energy 1203.22115785 Eh
Potential Energy -1436.77302158 Eh
Kinetic Energy 716.95088966 Eh
Virial Ratio 2.00400480
Dispersion correction -0.010648542 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.96107 13.48110 -1.47997
y -6.67230 4.37159 -2.30071
z 4.03180 -3.38002 0.65178
μ [Debye] 7.14802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.82213192 Eh
Final Single Point Energy -719.83278046
Nuclear Repulsion 957.52324355 Eh
Dispersion correction -0.010648542 Eh

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