GENERAL INFO

Title: Carbofuran_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386836
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H15NO3
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 C8 1.343007
O1 C5 1.468349
O2 C12 1.381632
O2 C15 1.361513
O3 C15 1.214494
N4 H28 1.008173
N4 C16 1.445939
N4 C15 1.332765
C5 C9 1.518134
C5 C10 1.511879
C5 C6 1.544694
C6 H17 1.093780
C6 C7 1.497658
C6 H18 1.090497
C7 C11 1.381038
C7 C8 1.386547
C8 C12 1.383829
C9 H19 1.090340
C9 H21 1.090696
C9 H20 1.091747
C10 H23 1.090811
C10 H22 1.090112
C10 H24 1.090560
C11 H25 1.082433
C11 C13 1.394294
C12 C14 1.388647
C13 H26 1.081369
C13 C14 1.388572
C14 H27 1.082640
C16 H29 1.084855
C16 H31 1.089294
C16 H30 1.088033

Solvation input

CPCM Dielectric -0.03946771Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -746.84903440 Eh
Nuclear Repulsion 1141.01101684 Eh
Electronic Energy -1887.86005124 Eh
One Electron Energy -3281.28840219 Eh
Two Electron Energy 1393.42835096 Eh
Potential Energy -1490.46357630 Eh
Kinetic Energy 743.61454190 Eh
Virial Ratio 2.00434969
Dispersion correction -0.013247920 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.07702 -6.43912 2.63790
y 7.16966 -7.92816 -0.75850
z 7.83798 -5.17409 2.66389
μ [Debye] 9.72221

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -746.8490344 Eh
Final Single Point Energy -746.86228232
CPCM Dielectric -0.03946771 Eh
Nuclear Repulsion 1141.01101684 Eh
Dispersion correction -0.013247920 Eh

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