GENERAL INFO

Title: fenfuram_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422661
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 1.342328
O1 C10 1.351674
O2 C6 1.210809
N3 C7 1.398374
N3 H17 1.005928
N3 C6 1.368589
C4 C6 1.477169
C4 C8 1.430111
C4 C5 1.365223
C5 C9 1.485578
C7 C11 1.394744
C7 C12 1.396341
C8 H16 1.076615
C8 C10 1.345930
C9 H20 1.089184
C9 H19 1.088591
C9 H18 1.093418
C10 H21 1.076879
C11 C13 1.386925
C11 H22 1.077081
C12 C14 1.382626
C12 H23 1.084840
C13 C15 1.385571
C13 H24 1.082158
C14 C15 1.386659
C14 H25 1.082000
C15 H26 1.081381

Total SCF energy

Value Units
Total Energy -669.15506136 Eh
Nuclear Repulsion 913.36096222 Eh
Electronic Energy -1582.51602358 Eh
One Electron Energy -2719.79763356 Eh
Two Electron Energy 1137.28160999 Eh
Potential Energy -1335.51195471 Eh
Kinetic Energy 666.35689336 Eh
Virial Ratio 2.00419920
Dispersion correction -0.009382222 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.69874 4.11119 0.41245
y 6.14457 -4.94224 1.20232
z -0.96965 0.42921 -0.54044
μ [Debye] 3.51079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.15506136 Eh
Final Single Point Energy -669.16444358
Nuclear Repulsion 913.36096222 Eh
Dispersion correction -0.009382222 Eh

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