GENERAL INFO

Title: fenfuram_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422656
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 1.359717
O1 C5 1.343957
O2 C6 1.225274
N3 C7 1.398313
N3 H17 1.008287
N3 C6 1.357021
C4 C6 1.465302
C4 C8 1.436332
C4 C5 1.367922
C5 C9 1.480393
C7 C12 1.396386
C7 C11 1.397861
C8 C10 1.345093
C8 H16 1.078769
C9 H20 1.088488
C9 H19 1.089540
C9 H18 1.089505
C10 H21 1.077416
C11 C13 1.383703
C11 H22 1.083840
C12 C14 1.388810
C12 H23 1.076677
C13 H24 1.081998
C13 C15 1.388870
C14 C15 1.386223
C14 H25 1.082272
C15 H26 1.081566

Solvation input

CPCM Dielectric -0.02696492Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -669.16806592 Eh
Nuclear Repulsion 908.12052053 Eh
Electronic Energy -1577.28858645 Eh
One Electron Energy -2710.12241044 Eh
Two Electron Energy 1132.83382399 Eh
Potential Energy -1335.48786843 Eh
Kinetic Energy 666.31980252 Eh
Virial Ratio 2.00427462
Dispersion correction -0.009020249 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.72124 3.00908 0.28784
y 0.44478 -2.37468 -1.92990
z 0.14104 -0.10693 0.03411
μ [Debye] 4.96044

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.16806592 Eh
Final Single Point Energy -669.17708616
CPCM Dielectric -0.02696492 Eh
Nuclear Repulsion 908.12052053 Eh
Dispersion correction -0.009020249 Eh

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