GENERAL INFO

Title: coumoxystrobin_CONF268_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423000
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
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
O1 C14 1.353803
O1 C13 1.350735
O2 C18 1.341715
O2 C21 1.415126
O3 C14 1.208988
O4 C29 1.330740
O4 C31 1.424731
O5 C30 1.324695
O5 C32 1.423310
O6 C29 1.212442
C7 C8 1.502230
C7 H34 1.091680
C7 H33 1.089698
C7 C9 1.533336
C8 C14 1.456652
C8 C10 1.359731
C9 H35 1.093831
C9 H36 1.094202
C9 C12 1.522828
C10 C11 1.447982
C10 C15 1.494160
C11 C13 1.393999
C11 C16 1.398036
C12 H37 1.094203
C12 C20 1.521086
C12 H38 1.094452
C13 C17 1.380735
C15 H40 1.091612
C15 H41 1.084628
C15 H39 1.091760
C16 H42 1.081297
C16 C19 1.379804
C17 C18 1.389531
C17 H43 1.083176
C18 C19 1.398264
C19 H44 1.080567
C20 H46 1.091935
C20 H47 1.091169
C20 H45 1.091996
C21 H49 1.094897
C21 H48 1.091101
C21 C22 1.510079
C22 C24 1.392938
C22 C23 1.401012
C23 C26 1.481114
C23 C25 1.395848
C24 C27 1.384861
C24 H50 1.084224
C25 H51 1.083057
C25 C28 1.384884
C26 C29 1.462501
C26 C30 1.346258
C27 H52 1.082356
C27 C28 1.386804
C28 H53 1.082390
C30 H54 1.086496
C31 H57 1.087031
C31 H55 1.090395
C31 H56 1.090629
C32 H59 1.091942
C32 H58 1.091591
C32 H60 1.087183

Solvation input

CPCM Dielectric -0.04535634Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.13409087 Eh
Nuclear Repulsion 3387.55340326 Eh
Electronic Energy -4846.68749413 Eh
One Electron Energy -8725.81163770 Eh
Two Electron Energy 3879.12414357 Eh
Potential Energy -2911.98769147 Eh
Kinetic Energy 1452.85360059 Eh
Virial Ratio 2.00432287
Dispersion correction -0.037487022 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.15633 -25.21647 0.93986
y -8.66152 9.70506 1.04354
z -17.41448 15.03799 -2.37650
μ [Debye] 7.01650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13409087 Eh
Final Single Point Energy -1459.17157789
CPCM Dielectric -0.04535634 Eh
Nuclear Repulsion 3387.55340326 Eh
Dispersion correction -0.037487022 Eh

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