GENERAL INFO

Title: Nitenpyram_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352612
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15ClN4O2
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
Cl1 C18 1.734834
O2 N7 1.235644
O3 N7 1.243670
N4 C9 1.462855
N4 C10 1.366206
N4 C8 1.463050
N5 C10 1.328181
N5 H26 1.011253
N5 C17 1.444985
N6 C18 1.309213
N6 C14 1.331546
N7 C15 1.360792
C8 C11 1.505335
C8 H19 1.090916
C8 H20 1.087043
C9 H22 1.090256
C9 H21 1.094382
C9 C12 1.516823
C10 C15 1.406637
C11 C14 1.384587
C11 C13 1.392902
C12 H23 1.089999
C12 H25 1.089273
C12 H24 1.089794
C13 C16 1.381197
C13 H27 1.083338
C14 H28 1.084210
C15 H29 1.075726
C16 H30 1.080460
C16 C18 1.387123
C17 H32 1.087851
C17 H33 1.090382
C17 H31 1.086904

Solvation input

CPCM Dielectric -0.05349237Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1257.85976139 Eh
Nuclear Repulsion 1450.15151912 Eh
Electronic Energy -2708.01128051 Eh
One Electron Energy -4598.96705358 Eh
Two Electron Energy 1890.95577307 Eh
Potential Energy -2511.73707552 Eh
Kinetic Energy 1253.87731413 Eh
Virial Ratio 2.00317611
Dispersion correction -0.016113982 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.54837 25.89801 -0.65036
y -6.47336 3.22148 -3.25187
z 6.41501 -3.79337 2.62163
μ [Debye] 10.74511

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1257.85976139 Eh
Final Single Point Energy -1257.87587538
CPCM Dielectric -0.05349237 Eh
Nuclear Repulsion 1450.15151912 Eh
Dispersion correction -0.016113982 Eh

Report data Creative Commons License
This HTML file Creative Commons License