GENERAL INFO

Title: fenfuram_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422659
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 1.354537
O1 C5 1.340744
O2 C6 1.222376
N3 C7 1.397267
N3 H17 1.007952
N3 C6 1.358762
C4 C6 1.467073
C4 C8 1.436032
C4 C5 1.368226
C5 C9 1.480635
C7 C12 1.396770
C7 C11 1.398154
C8 C10 1.345744
C8 H16 1.078966
C9 H20 1.089026
C9 H19 1.089884
C9 H18 1.089844
C10 H21 1.077831
C11 C13 1.383626
C11 H22 1.084203
C12 C14 1.388545
C12 H23 1.077072
C13 H24 1.082393
C13 C15 1.388580
C14 C15 1.386184
C14 H25 1.082636
C15 H26 1.081916

Solvation input

CPCM Dielectric -0.02217005Eh

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 -669.17343182 Eh
Nuclear Repulsion 908.26143571 Eh
Electronic Energy -1577.43486753 Eh
One Electron Energy -2710.31331828 Eh
Two Electron Energy 1132.87845075 Eh
Potential Energy -1335.50510653 Eh
Kinetic Energy 666.33167471 Eh
Virial Ratio 2.00426478
Dispersion correction -0.009016462 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.72010 3.03536 0.31526
y 0.45009 -2.23069 -1.78059
z 0.14279 -0.10968 0.03311
μ [Debye] 4.59707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.17343182 Eh
Final Single Point Energy -669.18244828
CPCM Dielectric -0.02217005 Eh
Nuclear Repulsion 908.26143571 Eh
Dispersion correction -0.009016462 Eh

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