GENERAL INFO

Title: Spiromesifen_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346960
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C23H30O4
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 C12 1.340875
O1 C5 1.434412
O2 C16 1.364659
O2 C10 1.351334
O3 C12 1.202849
O4 C16 1.197137
C5 C6 1.530733
C5 C10 1.492195
C5 C7 1.545896
C6 C8 1.523673
C6 H28 1.093419
C6 H29 1.090621
C7 H30 1.090267
C7 H31 1.090326
C7 C9 1.538434
C8 H32 1.090220
C8 C9 1.527587
C8 H33 1.093121
C9 H35 1.092024
C9 H34 1.090108
C10 C11 1.330443
C11 C12 1.469180
C11 C13 1.468795
C13 C17 1.400840
C13 C18 1.399078
C14 C21 1.528408
C14 C19 1.527727
C14 C20 1.527105
C14 C15 1.548661
C15 C16 1.495538
C15 H37 1.092296
C15 H36 1.091505
C17 C25 1.499943
C17 C22 1.389685
C18 C26 1.501049
C18 C23 1.391607
C19 H39 1.090938
C19 H38 1.091831
C19 H40 1.092035
C20 H43 1.091965
C20 H42 1.092136
C20 H41 1.091280
C21 H46 1.092223
C21 H44 1.091818
C21 H45 1.092294
C22 H47 1.084996
C22 C24 1.391488
C23 H48 1.084484
C23 C24 1.389584
C24 C27 1.499636
C25 H51 1.089617
C25 H49 1.089148
C25 H50 1.092295
C26 H54 1.089528
C26 H53 1.091394
C26 H52 1.091561
C27 H55 1.089622
C27 H56 1.091036
C27 H57 1.091948

Solvation input

CPCM Dielectric -0.03225432Eh

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 -1195.60258619 Eh
Nuclear Repulsion 2709.83075456 Eh
Electronic Energy -3905.43334074 Eh
One Electron Energy -7013.83871467 Eh
Two Electron Energy 3108.40537392 Eh
Potential Energy -2385.80336532 Eh
Kinetic Energy 1190.20077913 Eh
Virial Ratio 2.00453857
Dispersion correction -0.035171633 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.75082 -13.41378 0.33704
y 21.36551 -18.04735 3.31817
z -4.41860 3.31668 -1.10192
μ [Debye] 8.92822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.60258619 Eh
Final Single Point Energy -1195.63775782
CPCM Dielectric -0.03225432 Eh
Nuclear Repulsion 2709.83075456 Eh
Dispersion correction -0.035171633 Eh

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