GENERAL INFO

Title: Dinotefuran_R_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352932
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 1.406345
O1 C12 1.413113
O2 N7 1.202580
O3 N7 1.232386
N4 H24 1.003139
N4 C13 1.345885
N4 C11 1.448856
N5 H25 1.011699
N5 C14 1.436929
N5 C13 1.336807
N6 N7 1.343547
N6 C13 1.325711
C8 C11 1.528030
C8 C10 1.523617
C8 H15 1.090445
C8 C9 1.534642
C9 H17 1.089998
C9 H16 1.091728
C9 C12 1.543460
C10 H18 1.092786
C10 H19 1.100189
C11 H21 1.091721
C11 H20 1.089575
C12 H22 1.096720
C12 H23 1.091839
C14 H28 1.086162
C14 H27 1.093735
C14 H26 1.093201

Total SCF energy

Value Units
Total Energy -719.82371066 Eh
Nuclear Repulsion 962.31386707 Eh
Electronic Energy -1682.13757773 Eh
One Electron Energy -2890.27407909 Eh
Two Electron Energy 1208.13650136 Eh
Potential Energy -1436.77544443 Eh
Kinetic Energy 716.95173377 Eh
Virial Ratio 2.00400582
Dispersion correction -0.010740631 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.39692 13.79771 -1.59921
y 4.64609 -2.78925 1.85685
z 0.66657 -0.87602 -0.20945
μ [Debye] 6.25160

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.82371066 Eh
Final Single Point Energy -719.83445129
Nuclear Repulsion 962.31386707 Eh
Dispersion correction -0.010740631 Eh

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