GENERAL INFO

Title: dinoseb_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370219
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H12N2O5
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 1.316760
O1 H29 0.980801
O2 N6 1.197926
O3 N6 1.225199
O4 N7 1.206463
O5 N7 1.205622
N6 C15 1.446922
N7 C16 1.456136
C8 C9 1.513776
C8 H18 1.095703
C8 C11 1.529434
C8 C10 1.534556
C9 C12 1.412260
C9 C13 1.376907
C10 H19 1.093586
C10 H20 1.090621
C10 C14 1.521271
C11 H21 1.090168
C11 H23 1.087886
C11 H22 1.090628
C12 C15 1.411972
C13 C16 1.393873
C13 H24 1.081298
C14 H26 1.090684
C14 H25 1.091758
C14 H27 1.089760
C15 C17 1.388054
C16 C17 1.370625
C17 H28 1.080148

Total SCF energy

Value Units
Total Energy -873.83540545 Eh
Nuclear Repulsion 1257.77054651 Eh
Electronic Energy -2131.60595196 Eh
One Electron Energy -3687.60855051 Eh
Two Electron Energy 1556.00259856 Eh
Potential Energy -1744.33590430 Eh
Kinetic Energy 870.50049885 Eh
Virial Ratio 2.00383102
Dispersion correction -0.012952869 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.78879 24.29662 -1.49216
y -4.52654 3.76750 -0.75904
z -0.86063 1.01756 0.15693
μ [Debye] 4.27394

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -873.83540545 Eh
Final Single Point Energy -873.84835832
Nuclear Repulsion 1257.77054651 Eh
Dispersion correction -0.012952869 Eh

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