GENERAL INFO

Title: Pymetrozine_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351763
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 1.221963
N2 C7 1.455475
N2 C9 1.369796
N2 N5 1.347381
N3 C9 1.368278
N3 H22 1.009525
N3 N4 1.368910
N4 C8 1.272639
N5 C11 1.275447
N6 C14 1.326633
N6 C16 1.327624
C7 H18 1.087633
C7 H17 1.097029
C7 C8 1.493353
C8 C10 1.484312
C10 H20 1.087390
C10 H19 1.091516
C10 H21 1.092069
C11 H23 1.082390
C11 C12 1.460952
C12 C14 1.392631
C12 C13 1.394930
C13 H24 1.081798
C13 C15 1.381035
C14 H25 1.085179
C15 C16 1.388410
C15 H26 1.081111
C16 H27 1.083431

Solvation input

CPCM Dielectric -0.03251118Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -736.69908335 Eh
Nuclear Repulsion 1020.99993702 Eh
Electronic Energy -1757.69902037 Eh
One Electron Energy -3025.35921431 Eh
Two Electron Energy 1267.66019394 Eh
Potential Energy -1470.33448263 Eh
Kinetic Energy 733.63539928 Eh
Virial Ratio 2.00417603
Dispersion correction -0.009184630 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.34784 -3.15632 1.19152
y 9.55394 -6.93810 2.61583
z 0.17871 0.16314 0.34185
μ [Debye] 7.35769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -736.69908335 Eh
Final Single Point Energy -736.70826798
CPCM Dielectric -0.03251118 Eh
Nuclear Repulsion 1020.99993702 Eh
Dispersion correction -0.009184630 Eh

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