GENERAL INFO

Title: Pymetrozine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351766
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 1.219196
N2 C7 1.455097
N2 C9 1.370352
N2 N5 1.345527
N3 C9 1.369006
N3 H22 1.009343
N3 N4 1.365652
N4 C8 1.268454
N5 C11 1.273385
N6 C14 1.322228
N6 C16 1.330662
C7 H18 1.088367
C7 H17 1.097643
C7 C8 1.494990
C8 C10 1.485739
C10 H20 1.088123
C10 H19 1.091985
C10 H21 1.092573
C11 C12 1.463390
C11 H23 1.083209
C12 C14 1.397219
C12 C13 1.391482
C13 C15 1.384766
C13 H24 1.083711
C14 H25 1.084127
C15 H26 1.081425
C15 C16 1.384621
C16 H27 1.084128

Solvation input

CPCM Dielectric -0.02704924Eh

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 -736.69786134 Eh
Nuclear Repulsion 1021.65909407 Eh
Electronic Energy -1758.35695541 Eh
One Electron Energy -3026.75023101 Eh
Two Electron Energy 1268.39327560 Eh
Potential Energy -1470.35358595 Eh
Kinetic Energy 733.65572460 Eh
Virial Ratio 2.00414655
Dispersion correction -0.009192089 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.18066 -2.59633 0.58433
y 6.02653 -5.60004 0.42649
z -0.36678 0.41505 0.04827
μ [Debye] 1.84288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -736.69786134 Eh
Final Single Point Energy -736.70705343
CPCM Dielectric -0.02704924 Eh
Nuclear Repulsion 1021.65909407 Eh
Dispersion correction -0.009192089 Eh

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