GENERAL INFO

Title: Carbaryl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386851
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 1.379648
O1 C14 1.355909
O2 C14 1.215641
N3 H23 1.007363
N3 C15 1.447112
N3 C14 1.333173
C4 C8 1.414942
C4 C5 1.420038
C4 C6 1.414726
C5 C7 1.414123
C5 C9 1.414418
C6 C10 1.363658
C7 C11 1.366746
C7 H16 1.082842
C8 C12 1.367911
C8 H17 1.082013
C9 C13 1.367204
C9 H18 1.083064
C10 H19 1.082467
C10 C11 1.408891
C11 H20 1.081578
C12 C13 1.409849
C12 H21 1.081938
C13 H22 1.081912
C15 H26 1.088400
C15 H24 1.085608
C15 H25 1.089334

Solvation input

CPCM Dielectric -0.03222591Eh

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 -669.19809105 Eh
Nuclear Repulsion 945.46115932 Eh
Electronic Energy -1614.65925037 Eh
One Electron Energy -2785.54236282 Eh
Two Electron Energy 1170.88311244 Eh
Potential Energy -1335.53576516 Eh
Kinetic Energy 666.33767411 Eh
Virial Ratio 2.00429274
Dispersion correction -0.009949991 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.13719 1.53205 -0.60514
y 4.06338 -3.08001 0.98337
z 2.96796 -1.81142 1.15654
μ [Debye] 4.15396

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.19809105 Eh
Final Single Point Energy -669.20804104
CPCM Dielectric -0.03222591 Eh
Nuclear Repulsion 945.46115932 Eh
Dispersion correction -0.009949991 Eh

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