GENERAL INFO

Title: Flupyrimin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352773
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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 C19 1.734226
F2 C21 1.338337
F3 C21 1.337272
F4 C21 1.329619
O5 C20 1.220587
N6 C9 1.468327
N6 C12 1.352942
N6 C11 1.369313
N7 C11 1.326504
N7 C20 1.328174
N8 C19 1.310675
N8 C17 1.327397
C9 H23 1.088823
C9 H22 1.087630
C9 C10 1.504119
C10 C17 1.388052
C10 C14 1.388973
C11 C13 1.415410
C12 C15 1.359549
C12 H24 1.080180
C13 C16 1.366663
C13 H25 1.078387
C14 C18 1.383524
C14 H26 1.081286
C15 C16 1.401779
C15 H27 1.079528
C16 H29 1.082149
C17 H28 1.085163
C18 C19 1.385198
C18 H30 1.080815
C20 C21 1.537758

Solvation input

CPCM Dielectric -0.03867803Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1500.16687952 Eh
Nuclear Repulsion 1806.86191540 Eh
Electronic Energy -3307.02879492 Eh
One Electron Energy -5651.51818710 Eh
Two Electron Energy 2344.48939217 Eh
Potential Energy -2995.75287250 Eh
Kinetic Energy 1495.58599298 Eh
Virial Ratio 2.00306294
Dispersion correction -0.014524139 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.15306 15.09314 -3.05992
y 15.44107 -12.97626 2.46481
z 4.22719 -1.97964 2.24755
μ [Debye] 11.50564

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1500.16687952 Eh
Final Single Point Energy -1500.18140366
CPCM Dielectric -0.03867803 Eh
Nuclear Repulsion 1806.8619154 Eh
Dispersion correction -0.014524139 Eh

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