GENERAL INFO

Title: Carbaryl_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386855
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 C6 1.376395
O1 C14 1.360568
O2 C14 1.210351
N3 H23 1.008175
N3 C15 1.441506
N3 C14 1.334618
C4 C8 1.414807
C4 C5 1.420142
C4 C6 1.416528
C5 C7 1.414446
C5 C9 1.414445
C6 C10 1.363750
C7 C11 1.366205
C7 H16 1.083155
C8 C12 1.368018
C8 H17 1.082272
C9 C13 1.366990
C9 H18 1.083440
C10 H19 1.082682
C10 C11 1.408975
C11 H20 1.081984
C12 H21 1.082303
C12 C13 1.409347
C13 H22 1.082298
C15 H25 1.090761
C15 H26 1.089391
C15 H24 1.086211

Solvation input

CPCM Dielectric -0.02563878Eh

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 -669.20344911 Eh
Nuclear Repulsion 942.62129358 Eh
Electronic Energy -1611.82474270 Eh
One Electron Energy -2779.87254668 Eh
Two Electron Energy 1168.04780399 Eh
Potential Energy -1335.54497468 Eh
Kinetic Energy 666.34152557 Eh
Virial Ratio 2.00429498
Dispersion correction -0.009606986 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.77257 3.14403 -0.62854
y 3.43878 -2.90500 0.53377
z 0.72533 -1.89544 -1.17011
μ [Debye] 3.63853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.20344911 Eh
Final Single Point Energy -669.2130561
CPCM Dielectric -0.02563878 Eh
Nuclear Repulsion 942.62129358 Eh
Dispersion correction -0.009606986 Eh

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