GENERAL INFO

Title: Carbaryl_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386848
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 1.356005
O1 C6 1.380687
O2 C14 1.215654
N3 C14 1.333712
N3 H23 1.007281
N3 C15 1.447436
C4 C8 1.414875
C4 C5 1.420055
C4 C6 1.415697
C5 C7 1.414495
C5 C9 1.414452
C6 C10 1.363342
C7 H16 1.082882
C7 C11 1.366382
C8 C12 1.368225
C8 H17 1.082114
C9 C13 1.367064
C9 H18 1.083113
C10 H19 1.082307
C10 C11 1.409177
C11 H20 1.081577
C12 C13 1.409474
C12 H21 1.081924
C13 H22 1.081893
C15 H26 1.085195
C15 H24 1.087232
C15 H25 1.089346

Solvation input

CPCM Dielectric -0.03245151Eh

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 -669.19830394 Eh
Nuclear Repulsion 947.50067945 Eh
Electronic Energy -1616.69898339 Eh
One Electron Energy -2789.72720635 Eh
Two Electron Energy 1173.02822295 Eh
Potential Energy -1335.53495768 Eh
Kinetic Energy 666.33665374 Eh
Virial Ratio 2.00429460
Dispersion correction -0.009960180 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.93002 2.07489 -0.85513
y 2.33606 -1.96786 0.36820
z 3.54953 -2.25516 1.29437
μ [Debye] 4.05272

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.19830394 Eh
Final Single Point Energy -669.20826412
CPCM Dielectric -0.03245151 Eh
Nuclear Repulsion 947.50067945 Eh
Dispersion correction -0.009960180 Eh

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