GENERAL INFO

Title: Cyflumetofen_CONF151_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347443
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H24F3NO4
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
F1 C27 1.337787
F2 C27 1.344099
F3 C27 1.332208
O4 C21 1.306007
O4 C28 1.440729
O5 C20 1.198118
O6 C21 1.200032
O7 C32 1.410763
O7 C31 1.404778
N8 C23 1.150017
C9 C10 1.522560
C9 C11 1.526939
C9 C13 1.533302
C9 C12 1.533979
C10 C16 1.390590
C10 C17 1.397032
C11 H35 1.091554
C11 H34 1.091001
C11 H33 1.091448
C12 H37 1.091611
C12 H38 1.091900
C12 H36 1.090911
C13 H40 1.091586
C13 H41 1.090534
C13 H39 1.091792
C14 C21 1.547542
C14 C23 1.458928
C14 C20 1.555116
C14 C15 1.525431
C15 C18 1.385029
C15 C19 1.392967
C16 H42 1.080933
C16 C18 1.390113
C17 H43 1.082746
C17 C19 1.381681
C18 H44 1.082507
C19 H45 1.082034
C20 C22 1.496670
C22 C25 1.388820
C22 C24 1.398004
C24 C26 1.387227
C24 C27 1.499590
C25 C29 1.386789
C25 H46 1.081145
C26 H47 1.081019
C26 C30 1.386769
C28 C31 1.520814
C28 H49 1.087515
C28 H48 1.091492
C29 C30 1.383988
C29 H50 1.081324
C30 H51 1.081110
C31 H52 1.099054
C31 H53 1.089458
C32 H54 1.090141
C32 H56 1.095721
C32 H55 1.094573

Solvation input

CPCM Dielectric -0.04386561Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1584.34370797 Eh
Nuclear Repulsion 3446.58116247 Eh
Electronic Energy -5030.92487044 Eh
One Electron Energy -9024.75025436 Eh
Two Electron Energy 3993.82538392 Eh
Potential Energy -3162.23029592 Eh
Kinetic Energy 1577.88658795 Eh
Virial Ratio 2.00409226
Dispersion correction -0.034620147 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 45.60277 -45.66857 -0.06580
y -25.45640 23.20397 -2.25244
z -26.92551 26.49556 -0.42996
μ [Debye] 5.83101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.34370797 Eh
Final Single Point Energy -1584.37832811
CPCM Dielectric -0.04386561 Eh
Nuclear Repulsion 3446.58116247 Eh
Dispersion correction -0.034620147 Eh

Report data Creative Commons License
This HTML file Creative Commons License