GENERAL INFO

Title: Pymetrozine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351765
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H11N5O
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 C9 1.218913
N2 C7 1.455058
N2 C9 1.370422
N2 N5 1.346455
N3 C9 1.369665
N3 H22 1.009380
N3 N4 1.365256
N4 C8 1.268427
N5 C11 1.273564
N6 C14 1.325670
N6 C16 1.326386
C7 H18 1.088225
C7 H17 1.097613
C7 C8 1.495227
C8 C10 1.485966
C10 H20 1.088276
C10 H19 1.092118
C10 H21 1.092613
C11 H23 1.082899
C11 C12 1.462027
C12 C14 1.393234
C12 C13 1.394803
C13 H24 1.082447
C13 C15 1.380886
C14 H25 1.086088
C15 C16 1.389239
C15 H26 1.081599
C16 H27 1.084353

Solvation input

CPCM Dielectric -0.02714069Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -736.69855419 Eh
Nuclear Repulsion 1021.32539414 Eh
Electronic Energy -1758.02394834 Eh
One Electron Energy -3025.98163476 Eh
Two Electron Energy 1267.95768643 Eh
Potential Energy -1470.35335054 Eh
Kinetic Energy 733.65479635 Eh
Virial Ratio 2.00414876
Dispersion correction -0.009191222 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.37427 -3.20453 1.16974
y 9.55573 -7.11974 2.43599
z 0.19836 0.13028 0.32864
μ [Debye] 6.91925

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -736.69855419 Eh
Final Single Point Energy -736.70774541
CPCM Dielectric -0.02714069 Eh
Nuclear Repulsion 1021.32539414 Eh
Dispersion correction -0.009191222 Eh

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