GENERAL INFO

Title: Tetraniliprole_CONF120_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347882
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 1.721289
F2 C37 1.329639
F3 C37 1.334436
F4 C37 1.332316
O5 C22 1.219497
O6 C30 1.229166
N7 N9 1.328768
N7 C17 1.356968
N7 C25 1.414526
N8 H42 1.011266
N8 C22 1.349252
N8 C19 1.412301
N9 C18 1.316161
N10 N13 1.302600
N10 C21 1.453525
N10 N12 1.302181
N11 C34 1.326256
N11 C25 1.314803
N12 C33 1.308260
N13 N15 1.289201
N14 H49 1.008418
N14 C38 1.446651
N14 C30 1.329003
N15 C33 1.333258
N16 C36 1.153397
C17 C20 1.371488
C17 C22 1.475548
C18 C21 1.488744
C18 C20 1.403951
C19 C24 1.398301
C19 C23 1.394826
C20 H39 1.079172
C21 H40 1.088587
C21 H41 1.088282
C23 C29 1.496309
C23 C26 1.390865
C24 C27 1.380860
C24 C30 1.499738
C25 C31 1.390338
C26 H43 1.082394
C26 C28 1.389481
C27 C28 1.393084
C27 H44 1.081778
C28 C36 1.425515
C29 H45 1.088561
C29 H47 1.088635
C29 H46 1.090537
C31 C32 1.383902
C32 H48 1.081340
C32 C35 1.383446
C33 C37 1.488720
C34 C35 1.384545
C34 H50 1.082026
C35 H51 1.080411
C38 H52 1.088847
C38 H53 1.090806
C38 H54 1.085150

Solvation input

CPCM Dielectric -0.07332760Eh

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 -2305.87307978 Eh
Nuclear Repulsion 4431.61613064 Eh
Electronic Energy -6737.48921042 Eh
One Electron Energy -11974.79078510 Eh
Two Electron Energy 5237.30157468 Eh
Potential Energy -4604.05499586 Eh
Kinetic Energy 2298.18191608 Eh
Virial Ratio 2.00334663
Dispersion correction -0.033335088 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.92675 -25.97912 1.94762
y -3.87052 5.00748 1.13697
z -5.13812 7.48206 2.34394
μ [Debye] 8.26768

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2305.87307978 Eh
Final Single Point Energy -2305.90641487
CPCM Dielectric -0.0733276 Eh
Nuclear Repulsion 4431.61613064 Eh
Dispersion correction -0.033335088 Eh

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