GENERAL INFO

Title: fenfuram_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422658
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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 C5 1.343088
O1 C10 1.355346
O2 C6 1.220107
N3 C7 1.398526
N3 H17 1.008160
N3 C6 1.358784
C4 C8 1.432707
C4 C6 1.471625
C4 C5 1.366126
C5 C9 1.482296
C7 C11 1.395900
C7 C12 1.397592
C8 C10 1.345749
C8 H16 1.077802
C9 H20 1.089529
C9 H19 1.089331
C9 H18 1.093143
C10 H21 1.077920
C11 C13 1.388722
C11 H22 1.077347
C12 C14 1.383475
C12 H23 1.084289
C13 C15 1.386332
C13 H24 1.082587
C14 C15 1.388454
C14 H25 1.082357
C15 H26 1.081893

Solvation input

CPCM Dielectric -0.02354411Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
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 -669.17158170 Eh
Nuclear Repulsion 913.39774389 Eh
Electronic Energy -1582.56932559 Eh
One Electron Energy -2720.27145381 Eh
Two Electron Energy 1137.70212823 Eh
Potential Energy -1335.50144545 Eh
Kinetic Energy 666.32986375 Eh
Virial Ratio 2.00426473
Dispersion correction -0.009402998 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.72706 4.19865 0.47159
y 6.13578 -4.23830 1.89748
z -1.03974 0.15496 -0.88478
μ [Debye] 5.45490

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.1715817 Eh
Final Single Point Energy -669.1809847
CPCM Dielectric -0.02354411 Eh
Nuclear Repulsion 913.39774389 Eh
Dispersion correction -0.009402998 Eh

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