GENERAL INFO

Title: 2aa_S0_Sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485538
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C6H9NO
Calculation type: Single point
Method: DFT ( M062X )

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 C2 1.230469
C2 N3 1.340196
C2 C8 1.508705
N3 H9 1.011030
N3 C4 1.452389
C4 H11 1.094886
C4 H10 1.094854
C4 C5 1.497047
C5 C6 1.498614
C5 C7 1.326206
C6 H14 1.092854
C6 H12 1.088762
C6 H13 1.092915
C7 H15 1.085169
C7 C8 1.495538
C8 H16 1.093787
C8 H17 1.093842

Solvation input

CPCM Dielectric -0.01961308116191Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -364.06669215166494 Eh
Nuclear Repulsion 367.90422140534793 Eh
Electronic Energy -731.95129782717572 Eh
One Electron Energy -1221.41892955185403 Eh
Two Electron Energy 489.46763172467837 Eh
Potential Energy -726.61612849543496 Eh
Kinetic Energy 362.54943634377003 Eh
Virial Ratio 2.00418496253420

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.686512627 -6.280009194 2.406503434
y -2.663616289 2.537304385 -0.126311904
z 1.338454859 -1.022811967 0.315642892
μ [Debye] 6.177585728

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -364.06669215 Eh
Dispersion correction -0.00040285 Eh
Final Single Point Energy -364.067095 Eh
CPCM Dielectric -0.01961308 Eh
Nuclear Repulsion 367.90422141 Eh

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