GENERAL INFO

Title: Cyflumetofen_CONF179_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347571
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 1.336050
F2 C27 1.338970
F3 C27 1.336877
O4 C21 1.311206
O4 C28 1.438210
O5 C20 1.200009
O6 C21 1.195393
O7 C32 1.409175
O7 C31 1.403411
N8 C23 1.148706
C9 C13 1.533961
C9 C10 1.524062
C9 C11 1.533431
C9 C12 1.527518
C10 C16 1.397599
C10 C17 1.390274
C11 H35 1.090858
C11 H34 1.092150
C11 H33 1.091733
C12 H36 1.091693
C12 H38 1.091423
C12 H37 1.091805
C13 H39 1.091113
C13 H41 1.092280
C13 H40 1.091888
C14 C15 1.523422
C14 C23 1.460476
C14 C21 1.549461
C14 C20 1.557601
C15 C19 1.386235
C15 C18 1.393825
C16 H42 1.082834
C16 C18 1.382143
C17 H43 1.081230
C17 C19 1.389975
C18 H44 1.081709
C19 H45 1.082579
C20 C22 1.489834
C22 C25 1.390662
C22 C24 1.402685
C24 C26 1.386789
C24 C27 1.504865
C25 C29 1.385913
C25 H46 1.081466
C26 H47 1.080845
C26 C30 1.387407
C28 H48 1.090280
C28 C31 1.512982
C28 H49 1.089499
C29 C30 1.382533
C29 H50 1.081444
C30 H51 1.081559
C31 H53 1.098623
C31 H52 1.092878
C32 H56 1.095056
C32 H55 1.096877
C32 H54 1.090270

Solvation input

CPCM Dielectric -0.03675495Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1584.35859760 Eh
Nuclear Repulsion 3390.45418659 Eh
Electronic Energy -4974.81278419 Eh
One Electron Energy -8912.20011846 Eh
Two Electron Energy 3937.38733427 Eh
Potential Energy -3162.24178485 Eh
Kinetic Energy 1577.88318726 Eh
Virial Ratio 2.00410386
Dispersion correction -0.031810238 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 57.99766 -57.04891 0.94876
y -20.55194 20.93679 0.38485
z -5.22968 6.14973 0.92004
μ [Debye] 3.49876

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.3585976 Eh
Final Single Point Energy -1584.39040784
CPCM Dielectric -0.03675495 Eh
Nuclear Repulsion 3390.45418659 Eh
Dispersion correction -0.031810238 Eh

Report data Creative Commons License
This HTML file Creative Commons License