GENERAL INFO

Title: Carbofuran_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386842
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 1.338513
O1 C5 1.463247
O2 C12 1.375702
O2 C15 1.358616
O3 C15 1.210836
N4 H28 1.007435
N4 C16 1.442682
N4 C15 1.334387
C5 C9 1.515116
C5 C10 1.516874
C5 C6 1.550893
C6 H18 1.092893
C6 C7 1.496698
C6 H17 1.092030
C7 C11 1.382169
C7 C8 1.385243
C8 C12 1.384487
C9 H21 1.090770
C9 H19 1.091252
C9 H20 1.091281
C10 H22 1.090802
C10 H24 1.091715
C10 H23 1.091164
C11 C13 1.392586
C11 H25 1.082894
C12 C14 1.386387
C13 H26 1.081781
C13 C14 1.389548
C14 H27 1.083014
C16 H29 1.086517
C16 H31 1.091409
C16 H30 1.089438

Solvation input

CPCM Dielectric -0.02833333Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -746.85678797 Eh
Nuclear Repulsion 1137.51332256 Eh
Electronic Energy -1884.37011053 Eh
One Electron Energy -3275.71588706 Eh
Two Electron Energy 1391.34577654 Eh
Potential Energy -1490.49824577 Eh
Kinetic Energy 743.64145780 Eh
Virial Ratio 2.00432376
Dispersion correction -0.012626531 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.41241 -4.27441 0.13801
y 10.54483 -9.98839 0.55644
z -1.27280 2.24579 0.97299
μ [Debye] 2.87052

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -746.85678797 Eh
Final Single Point Energy -746.8694145
CPCM Dielectric -0.02833333 Eh
Nuclear Repulsion 1137.51332256 Eh
Dispersion correction -0.012626531 Eh

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