GENERAL INFO

Title: Nitenpyram_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352647
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 1.735103
O2 N7 1.231464
O3 N7 1.243026
N4 C9 1.468108
N4 C10 1.354426
N4 C8 1.451012
N5 C17 1.446557
N5 H26 1.012948
N5 C10 1.334014
N6 C18 1.308841
N6 C14 1.329041
N7 C15 1.365195
C8 C11 1.509016
C8 H19 1.090468
C8 H20 1.092691
C9 H21 1.089867
C9 C12 1.517405
C9 H22 1.089452
C10 C15 1.411207
C11 C14 1.388637
C11 C13 1.391794
C12 H23 1.090708
C12 H25 1.089635
C12 H24 1.090153
C13 C16 1.382541
C13 H27 1.083551
C14 H28 1.083773
C15 H29 1.075537
C16 C18 1.385695
C16 H30 1.080735
C17 H33 1.087624
C17 H31 1.090968
C17 H32 1.089176

Solvation input

CPCM Dielectric -0.04516204Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1257.86037817 Eh
Nuclear Repulsion 1449.56760794 Eh
Electronic Energy -2707.42798610 Eh
One Electron Energy -4598.21133588 Eh
Two Electron Energy 1890.78334978 Eh
Potential Energy -2511.72272241 Eh
Kinetic Energy 1253.86234425 Eh
Virial Ratio 2.00318857
Dispersion correction -0.016199278 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.88219 26.23390 -1.64828
y -11.26784 6.03290 -5.23495
z 1.63832 -2.82552 -1.18720
μ [Debye] 14.27281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1257.86037817 Eh
Final Single Point Energy -1257.87657744
CPCM Dielectric -0.04516204 Eh
Nuclear Repulsion 1449.56760794 Eh
Dispersion correction -0.016199278 Eh

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