GENERAL INFO

Title: oxazinoisoindolium
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315274
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C11H10NO2
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 C2 1.183911
C2 C14 1.476727
C2 N3 1.447868
N3 C8 1.456478
N3 C4 1.319666
C4 C9 1.450580
C4 O5 1.272610
O5 C6 1.462991
C6 C7 1.511947
C6 H15 1.090913
C6 H16 1.086417
C7 C8 1.520855
C7 H17 1.091879
C7 H18 1.090135
C8 H19 1.090944
C8 H20 1.088689
C9 C14 1.393435
C9 C10 1.379045
C10 C11 1.393987
C10 H21 1.081378
C11 C12 1.389487
C11 H22 1.080978
C12 C13 1.397225
C12 H23 1.081331
C13 C14 1.373466
C13 H24 1.081501

Total SCF energy

Value Units
Total Energy -628.48280856 Eh
Nuclear Repulsion 873.46949288 Eh
Electronic Energy -1501.95230144 Eh
One Electron Energy -2570.62835617 Eh
Two Electron Energy 1068.67605474 Eh
Potential Energy -1255.40225572 Eh
Kinetic Energy 626.91944716 Eh
Virial Ratio 2.00249372
MP2 Energy -629.72361082 Eh
Dispersion correction -0.018518907 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.40281 5.33814 -1.06468
y -0.74164 0.28360 -0.45804
z 2.93477 -1.77975 1.15501
μ [Debye] 4.15908

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -628.48280856 Eh
Final Single Point Energy -629.74212973
Nuclear Repulsion 873.46949288 Eh
MP2 Energy -629.72361082 Eh
Dispersion correction -0.018518907 Eh

Report data Creative Commons License
This HTML file Creative Commons License