GENERAL INFO

Title: pyroquilon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399935
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H11NO
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 1.221704
N2 C10 1.349666
N2 C4 1.464248
N2 C3 1.388919
C3 C7 1.380653
C3 C6 1.381572
C4 H14 1.090714
C4 H15 1.088887
C4 C5 1.546732
C5 H16 1.089963
C5 C6 1.505539
C5 H17 1.091867
C6 C11 1.383449
C7 C12 1.390955
C7 C8 1.499628
C8 H18 1.090426
C8 H19 1.094785
C8 C9 1.529453
C9 C10 1.516736
C9 H20 1.089311
C9 H21 1.096108
C11 H22 1.083198
C11 C13 1.395159
C12 H23 1.083691
C12 C13 1.392639
C13 H24 1.082372

Solvation input

CPCM Dielectric -0.02057039Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -555.86617891 Eh
Nuclear Repulsion 780.46935832 Eh
Electronic Energy -1336.33553723 Eh
One Electron Energy -2300.91984387 Eh
Two Electron Energy 964.58430663 Eh
Potential Energy -1109.26113640 Eh
Kinetic Energy 553.39495749 Eh
Virial Ratio 2.00446557
Dispersion correction -0.009316087 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.86485 1.15126 -1.71359
y 0.50619 -0.36563 0.14056
z -0.22184 0.17082 -0.05102
μ [Debye] 4.37216

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -555.86617891 Eh
Final Single Point Energy -555.875495
CPCM Dielectric -0.02057039 Eh
Nuclear Repulsion 780.46935832 Eh
Dispersion correction -0.009316087 Eh

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