GENERAL INFO

Title: Carbaryl_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386852
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 1.380739
O1 C14 1.360123
O2 C14 1.214237
N3 H23 1.007757
N3 C15 1.444841
N3 C14 1.331522
C4 C8 1.415012
C4 C5 1.420329
C4 C6 1.415300
C5 C7 1.414190
C5 C9 1.414445
C6 C10 1.363921
C7 C11 1.366683
C7 H16 1.082910
C8 C12 1.368403
C8 H17 1.081949
C9 C13 1.367145
C9 H18 1.083169
C10 H19 1.082500
C10 C11 1.408795
C11 H20 1.081559
C12 H21 1.081944
C12 C13 1.409777
C13 H22 1.082015
C15 H26 1.088689
C15 H24 1.085896
C15 H25 1.090495

Solvation input

CPCM Dielectric -0.03188903Eh

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 -669.20000215 Eh
Nuclear Repulsion 938.75127590 Eh
Electronic Energy -1607.95127804 Eh
One Electron Energy -2772.21650014 Eh
Two Electron Energy 1164.26522210 Eh
Potential Energy -1335.52831838 Eh
Kinetic Energy 666.32831623 Eh
Virial Ratio 2.00430972
Dispersion correction -0.009545530 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.87033 3.33552 -0.53481
y 3.03491 -2.30978 0.72513
z 0.80336 -2.05516 -1.25181
μ [Debye] 3.92035

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.20000215 Eh
Final Single Point Energy -669.20954768
CPCM Dielectric -0.03188903 Eh
Nuclear Repulsion 938.7512759 Eh
Dispersion correction -0.009545530 Eh

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