GENERAL INFO

Title: Nitenpyram_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352624
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 1.734543
O2 N7 1.236977
O3 N7 1.246022
N4 C9 1.466904
N4 C10 1.354549
N4 C8 1.449291
N5 C17 1.448611
N5 H26 1.012575
N5 C10 1.331913
N6 C14 1.328249
N6 C18 1.311684
N7 C15 1.358516
C8 H19 1.090438
C8 C11 1.508820
C8 H20 1.091344
C9 C12 1.517195
C9 H22 1.085585
C9 H21 1.093439
C10 C15 1.414843
C11 C14 1.388176
C11 C13 1.389782
C12 H23 1.089831
C12 H25 1.089842
C12 H24 1.089070
C13 C16 1.384212
C13 H27 1.082927
C14 H28 1.084453
C15 H29 1.075235
C16 H30 1.080450
C16 C18 1.383573
C17 H33 1.089200
C17 H32 1.087130
C17 H31 1.086856

Solvation input

CPCM Dielectric -0.05626574Eh

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 -1257.86050390 Eh
Nuclear Repulsion 1443.37647812 Eh
Electronic Energy -2701.23698201 Eh
One Electron Energy -4585.38540332 Eh
Two Electron Energy 1884.14842131 Eh
Potential Energy -2511.72809774 Eh
Kinetic Energy 1253.86759384 Eh
Virial Ratio 2.00318448
Dispersion correction -0.015713778 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.38962 28.92999 -2.45964
y -11.13273 6.83523 -4.29750
z 5.75130 -3.99092 1.76037
μ [Debye] 13.35768

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1257.8605039 Eh
Final Single Point Energy -1257.87621767
CPCM Dielectric -0.05626574 Eh
Nuclear Repulsion 1443.37647812 Eh
Dispersion correction -0.015713778 Eh

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