GENERAL INFO

Title: Tetraniliprole_CONF239_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347865
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C22H16ClF3N10O2
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 C31 1.718983
F2 C37 1.334049
F3 C37 1.328707
F4 C37 1.334153
O5 C22 1.219526
O6 C30 1.227236
N7 C17 1.363868
N7 N9 1.327505
N7 C25 1.410027
N8 H42 1.013725
N8 C19 1.398244
N8 C22 1.353910
N9 C18 1.315538
N10 C21 1.456271
N10 N13 1.302209
N10 N12 1.300997
N11 C34 1.325569
N11 C25 1.317038
N12 C33 1.309783
N13 N15 1.291083
N14 C30 1.334276
N14 H49 1.007686
N14 C38 1.444406
N15 C33 1.332161
N16 C36 1.153918
C17 C20 1.370953
C17 C22 1.483089
C18 C21 1.490148
C18 C20 1.402273
C19 C23 1.403044
C19 C24 1.402332
C20 H39 1.077513
C21 H41 1.086985
C21 H40 1.087978
C23 C29 1.497444
C23 C26 1.384508
C24 C30 1.500292
C24 C27 1.386341
C25 C31 1.393125
C26 H43 1.082214
C26 C28 1.391097
C27 H44 1.081577
C27 C28 1.388942
C28 C36 1.423835
C29 H46 1.093089
C29 H47 1.089175
C29 H45 1.087824
C31 C32 1.384889
C32 C35 1.383244
C32 H48 1.081414
C33 C37 1.489624
C34 C35 1.383473
C34 H50 1.082100
C35 H51 1.080320
C38 H52 1.090000
C38 H53 1.090252
C38 H54 1.085678

Solvation input

CPCM Dielectric -0.08296822Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2305.86171707 Eh
Nuclear Repulsion 4652.74745673 Eh
Electronic Energy -6958.60917380 Eh
One Electron Energy -12415.92705944 Eh
Two Electron Energy 5457.31788564 Eh
Potential Energy -4604.05049413 Eh
Kinetic Energy 2298.18877705 Eh
Virial Ratio 2.00333869
Dispersion correction -0.041530678 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.46347 -38.43431 2.02916
y 9.72750 -11.51522 -1.78772
z -19.97624 19.52918 -0.44706
μ [Debye] 6.96716

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2305.86171707 Eh
Final Single Point Energy -2305.90324775
CPCM Dielectric -0.08296822 Eh
Nuclear Repulsion 4652.74745673 Eh
Dispersion correction -0.041530678 Eh

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