GENERAL INFO

Title: Acetamiprid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353007
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H11ClN4
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 C14 1.727406
N2 C9 1.446050
N2 C8 1.345455
N2 C6 1.456996
N3 C11 1.326259
N3 C14 1.307806
N4 C15 1.318466
N4 C8 1.296539
N5 C15 1.157992
C6 C7 1.503357
C6 H16 1.092561
C6 H17 1.087485
C7 C10 1.394409
C7 C11 1.386362
C8 C12 1.500963
C9 H18 1.088815
C9 H20 1.086381
C9 H19 1.093036
C10 H21 1.082317
C10 C13 1.380384
C11 H22 1.086279
C12 H25 1.090444
C12 H23 1.090292
C12 H24 1.086904
C13 C14 1.390753
C13 H26 1.080316

Total SCF energy

Value Units
Total Energy -1066.92771265 Eh
Nuclear Repulsion 1019.01162541 Eh
Electronic Energy -2085.93933806 Eh
One Electron Energy -3478.72075512 Eh
Two Electron Energy 1392.78141707 Eh
Potential Energy -2130.61426421 Eh
Kinetic Energy 1063.68655156 Eh
Virial Ratio 2.00304710
Dispersion correction -0.011314074 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.39138 -19.47552 -0.08414
y -12.04521 9.74249 -2.30272
z 2.19132 -1.85619 0.33513
μ [Debye] 5.91857

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1066.92771265 Eh
Final Single Point Energy -1066.93902672
Nuclear Repulsion 1019.01162541 Eh
Dispersion correction -0.011314074 Eh

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