GENERAL INFO

Title: Carbaryl_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386853
Program: Orca 5.0.3 - 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 C14 1.356133
O1 C6 1.377020
O2 C14 1.211582
N3 C14 1.336387
N3 H23 1.007299
N3 C15 1.445909
C4 C8 1.414669
C4 C5 1.420104
C4 C6 1.415872
C5 C7 1.414377
C5 C9 1.414416
C6 C10 1.363603
C7 H16 1.083154
C7 C11 1.366296
C8 C12 1.368012
C8 H17 1.082266
C9 C13 1.366927
C9 H18 1.083384
C10 H19 1.082646
C10 C11 1.408812
C11 H20 1.081964
C12 C13 1.409233
C12 H21 1.082284
C13 H22 1.082266
C15 H26 1.087300
C15 H24 1.089944
C15 H25 1.091936

Solvation input

CPCM Dielectric -0.02646918Eh

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 -669.20243358 Eh
Nuclear Repulsion 947.31028465 Eh
Electronic Energy -1616.51271823 Eh
One Electron Energy -2789.19177278 Eh
Two Electron Energy 1172.67905455 Eh
Potential Energy -1335.53876987 Eh
Kinetic Energy 666.33633628 Eh
Virial Ratio 2.00430128
Dispersion correction -0.009951895 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.92292 2.10198 -0.82094
y 2.31860 -1.95733 0.36127
z 3.58052 -2.37700 1.20352
μ [Debye] 3.81518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.20243358 Eh
Final Single Point Energy -669.21238548
CPCM Dielectric -0.02646918 Eh
Nuclear Repulsion 947.31028465 Eh
Dispersion correction -0.009951895 Eh

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