GENERAL INFO

Title: fenfuram_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422660
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 C10 1.353102
O1 C5 1.343485
O2 C6 1.221763
N3 C7 1.397918
N3 H17 1.007867
N3 C6 1.358990
C4 C6 1.471941
C4 C8 1.438376
C4 C5 1.369143
C5 C9 1.478789
C7 C12 1.396046
C7 C11 1.398418
C8 H16 1.078484
C8 C10 1.344828
C9 H20 1.091973
C9 H18 1.091930
C9 H19 1.083544
C10 H21 1.077530
C11 C13 1.383061
C11 H22 1.084166
C12 H23 1.076923
C12 C14 1.389058
C13 H24 1.082274
C13 C15 1.388662
C14 C15 1.385813
C14 H25 1.082544
C15 H26 1.081858

Solvation input

CPCM Dielectric -0.02197038Eh

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 -669.17325646 Eh
Nuclear Repulsion 907.22854207 Eh
Electronic Energy -1576.40179853 Eh
One Electron Energy -2708.21216956 Eh
Two Electron Energy 1131.81037102 Eh
Potential Energy -1335.50105303 Eh
Kinetic Energy 666.32779657 Eh
Virial Ratio 2.00427036
Dispersion correction -0.008916130 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.48151 2.81041 0.32890
y 0.29152 -2.08858 -1.79705
z -0.42931 0.29278 -0.13653
μ [Debye] 4.65657

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.17325646 Eh
Final Single Point Energy -669.18217259
CPCM Dielectric -0.02197038 Eh
Nuclear Repulsion 907.22854207 Eh
Dispersion correction -0.008916130 Eh

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