GENERAL INFO

Title: Dinotefuran_R_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352930
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 1.405848
O1 C12 1.421080
O2 N7 1.232775
O3 N7 1.202861
N4 H24 1.004058
N4 C13 1.345970
N4 C11 1.448502
N5 C14 1.436659
N5 H25 1.012494
N5 C13 1.336655
N6 N7 1.342182
N6 C13 1.326273
C8 C10 1.527731
C8 C11 1.529626
C8 H15 1.094275
C8 C9 1.527960
C9 H16 1.088777
C9 H17 1.092402
C9 C12 1.527888
C10 H18 1.094792
C10 H19 1.098884
C11 H21 1.093014
C11 H20 1.087852
C12 H22 1.093698
C12 H23 1.093815
C14 H26 1.093049
C14 H28 1.086140
C14 H27 1.093740

Total SCF energy

Value Units
Total Energy -719.82187761 Eh
Nuclear Repulsion 981.31556675 Eh
Electronic Energy -1701.13744436 Eh
One Electron Energy -2928.40942769 Eh
Two Electron Energy 1227.27198333 Eh
Potential Energy -1436.76808594 Eh
Kinetic Energy 716.94620834 Eh
Virial Ratio 2.00401100
Dispersion correction -0.011624821 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.20690 11.02255 -1.18435
y 5.87376 -3.49285 2.38091
z -8.16875 5.95846 -2.21029
μ [Debye] 8.78917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.82187761 Eh
Final Single Point Energy -719.83350243
Nuclear Repulsion 981.31556675 Eh
Dispersion correction -0.011624821 Eh

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