GENERAL INFO

Title: Carbaryl_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386849
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 1.381367
O1 C14 1.360696
O2 C14 1.214571
N3 H23 1.008630
N3 C15 1.443226
N3 C14 1.331963
C4 C8 1.415274
C4 C5 1.420507
C4 C6 1.414957
C5 C7 1.414402
C5 C9 1.414560
C6 C10 1.363425
C7 H16 1.082955
C7 C11 1.366706
C8 C12 1.368224
C8 H17 1.082137
C9 C13 1.367172
C9 H18 1.083203
C10 H19 1.082498
C10 C11 1.409109
C11 H20 1.081668
C12 C13 1.410035
C12 H21 1.082039
C13 H22 1.081996
C15 H24 1.089208
C15 H25 1.085308
C15 H26 1.088993

Solvation input

CPCM Dielectric -0.03131657Eh

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 -669.19920828 Eh
Nuclear Repulsion 940.31215126 Eh
Electronic Energy -1609.51135954 Eh
One Electron Energy -2775.40302160 Eh
Two Electron Energy 1165.89166206 Eh
Potential Energy -1335.52906071 Eh
Kinetic Energy 666.32985243 Eh
Virial Ratio 2.00430621
Dispersion correction -0.009533052 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.93366 3.28521 -0.64844
y 3.09598 -2.62256 0.47342
z -0.56198 1.83451 1.27253
μ [Debye] 3.82450

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.19920828 Eh
Final Single Point Energy -669.20874133
CPCM Dielectric -0.03131657 Eh
Nuclear Repulsion 940.31215126 Eh
Dispersion correction -0.009533052 Eh

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