GENERAL INFO

Title: Spiromesifen_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346957
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 C5 1.431675
O1 C12 1.341751
O2 C16 1.366721
O2 C10 1.343309
O3 C12 1.206811
O4 C16 1.197128
C5 C7 1.544364
C5 C10 1.493985
C5 C6 1.544601
C6 H28 1.090187
C6 H29 1.091489
C6 C8 1.526354
C7 H31 1.091975
C7 C9 1.525612
C7 H30 1.089731
C8 H33 1.089905
C8 H32 1.093424
C8 C9 1.523975
C9 H35 1.089862
C9 H34 1.092824
C10 C11 1.335181
C11 C12 1.466126
C11 C13 1.469064
C13 C18 1.402678
C13 C17 1.398028
C14 C21 1.527100
C14 C20 1.528103
C14 C15 1.548870
C14 C19 1.527817
C15 H37 1.092510
C15 C16 1.494640
C15 H36 1.090637
C17 C22 1.393225
C17 C25 1.500636
C18 C26 1.500416
C18 C23 1.388128
C19 H39 1.092442
C19 H40 1.091585
C19 H38 1.091989
C20 H41 1.091709
C20 H43 1.091561
C20 H42 1.091866
C21 H45 1.091534
C21 H46 1.091767
C21 H44 1.090285
C22 C24 1.388403
C22 H47 1.084406
C23 H48 1.084690
C23 C24 1.392125
C24 C27 1.499211
C25 H49 1.089245
C25 H50 1.092090
C25 H51 1.090360
C26 H52 1.089085
C26 H53 1.091295
C26 H54 1.090491
C27 H55 1.091521
C27 H57 1.089199
C27 H56 1.090547

Solvation input

CPCM Dielectric -0.04315431Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1195.58961251 Eh
Nuclear Repulsion 2683.87009194 Eh
Electronic Energy -3879.45970445 Eh
One Electron Energy -6961.82164222 Eh
Two Electron Energy 3082.36193777 Eh
Potential Energy -2385.79420254 Eh
Kinetic Energy 1190.20459003 Eh
Virial Ratio 2.00452445
Dispersion correction -0.033856508 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.04324 -4.92048 0.12276
y 28.30985 -24.54558 3.76427
z 1.65939 -0.31628 1.34310
μ [Debye] 10.16361

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.58961251 Eh
Final Single Point Energy -1195.62346902
CPCM Dielectric -0.04315431 Eh
Nuclear Repulsion 2683.87009194 Eh
Dispersion correction -0.033856508 Eh

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