GENERAL INFO

Title: Nitenpyram_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352699
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 1.727278
O2 N7 1.212465
O3 N7 1.231489
N4 C9 1.459799
N4 C10 1.371941
N4 C8 1.443717
N5 C10 1.348648
N5 H26 1.013444
N5 C17 1.447065
N6 C14 1.327317
N6 C18 1.307127
N7 C15 1.399273
C8 C11 1.510838
C8 H20 1.091633
C8 H19 1.094055
C9 C12 1.519894
C9 H21 1.087711
C9 H22 1.094906
C10 C15 1.381889
C11 C14 1.388439
C11 C13 1.392161
C12 H25 1.089964
C12 H23 1.088768
C12 H24 1.089836
C13 H27 1.084038
C13 C16 1.379579
C14 H28 1.084720
C15 H29 1.076116
C16 H30 1.080173
C16 C18 1.389563
C17 H31 1.090218
C17 H33 1.087937
C17 H32 1.091294

Total SCF energy

Value Units
Total Energy -1257.83231317 Eh
Nuclear Repulsion 1443.55267589 Eh
Electronic Energy -2701.38498906 Eh
One Electron Energy -4586.44228660 Eh
Two Electron Energy 1885.05729754 Eh
Potential Energy -2511.73860391 Eh
Kinetic Energy 1253.90629074 Eh
Virial Ratio 2.00313103
Dispersion correction -0.015802367 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.12977 28.09185 -1.03792
y -13.17089 10.00853 -3.16236
z 8.29307 -7.39156 0.90151
μ [Debye] 8.76478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1257.83231317 Eh
Final Single Point Energy -1257.84811554
Nuclear Repulsion 1443.55267589 Eh
Dispersion correction -0.015802367 Eh

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