GENERAL INFO

Title: Flupyrimin_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352760
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 1.734999
F2 C21 1.338707
F3 C21 1.330894
F4 C21 1.337979
O5 C20 1.221389
N6 C9 1.468374
N6 C12 1.350603
N6 C11 1.372949
N7 C20 1.329365
N7 C11 1.328584
N8 C19 1.309459
N8 C17 1.328544
C9 H23 1.089332
C9 H22 1.087438
C9 C10 1.502635
C10 C17 1.386683
C10 C14 1.389378
C11 C13 1.415040
C12 C15 1.361097
C12 H24 1.079970
C13 C16 1.369116
C13 H25 1.076704
C14 C18 1.382207
C14 H26 1.082284
C15 C16 1.398886
C15 H27 1.079443
C16 H29 1.082181
C17 H28 1.085130
C18 C19 1.385903
C18 H30 1.080599
C20 C21 1.539229

Solvation input

CPCM Dielectric -0.03808152Eh

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 -1500.16684830 Eh
Nuclear Repulsion 1820.48367797 Eh
Electronic Energy -3320.65052627 Eh
One Electron Energy -5678.95369297 Eh
Two Electron Energy 2358.30316671 Eh
Potential Energy -2995.75128755 Eh
Kinetic Energy 1495.58443925 Eh
Virial Ratio 2.00306396
Dispersion correction -0.014776337 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.38060 17.51911 -2.86149
y 14.79445 -11.83727 2.95718
z 4.96411 -2.93513 2.02898
μ [Debye] 11.66179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1500.1668483 Eh
Final Single Point Energy -1500.18162463
CPCM Dielectric -0.03808152 Eh
Nuclear Repulsion 1820.48367797 Eh
Dispersion correction -0.014776337 Eh

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