GENERAL INFO

Title: Cyflumetofen_CONF736_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347482
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 1.337666
F2 C27 1.334830
F3 C27 1.341350
O4 C21 1.311600
O4 C28 1.440543
O5 C20 1.199155
O6 C21 1.196721
O7 C31 1.403820
O7 C32 1.406199
N8 C23 1.147832
C9 C11 1.532820
C9 C12 1.527690
C9 C13 1.534631
C9 C10 1.523594
C10 C16 1.391837
C10 C17 1.394806
C11 H33 1.092228
C11 H34 1.090811
C11 H35 1.091654
C12 H38 1.091822
C12 H37 1.091735
C12 H36 1.091473
C13 H40 1.092319
C13 H41 1.091169
C13 H39 1.092002
C14 C23 1.460072
C14 C15 1.525171
C14 C20 1.570926
C14 C21 1.544979
C15 C18 1.391161
C15 C19 1.391336
C16 H42 1.081137
C16 C18 1.387448
C17 C19 1.383775
C17 H43 1.082823
C18 H44 1.080833
C19 H45 1.082127
C20 C22 1.494037
C22 C24 1.393837
C22 C25 1.393173
C24 C26 1.389272
C24 C27 1.497129
C25 H46 1.081511
C25 C29 1.384417
C26 H47 1.082748
C26 C30 1.384190
C28 C31 1.506778
C28 H49 1.089020
C28 H48 1.089679
C29 H50 1.081783
C29 C30 1.385628
C30 H51 1.081623
C31 H52 1.099006
C31 H53 1.098594
C32 H56 1.089766
C32 H55 1.096003
C32 H54 1.096219

Solvation input

CPCM Dielectric -0.03708937Eh

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 -1584.35359107 Eh
Nuclear Repulsion 3536.11386647 Eh
Electronic Energy -5120.46745754 Eh
One Electron Energy -9202.44606032 Eh
Two Electron Energy 4081.97860278 Eh
Potential Energy -3162.25672187 Eh
Kinetic Energy 1577.90313080 Eh
Virial Ratio 2.00408800
Dispersion correction -0.036019816 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.71970 -21.62620 0.09350
y -6.14660 7.29412 1.14753
z -30.89293 26.48707 -4.40586
μ [Debye] 11.57485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35359107 Eh
Final Single Point Energy -1584.38961088
CPCM Dielectric -0.03708937 Eh
Nuclear Repulsion 3536.11386647 Eh
Dispersion correction -0.036019816 Eh

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