GENERAL INFO

Title: Spiromesifen_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346970
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 1.340949
O1 C5 1.429859
O2 C16 1.365161
O2 C10 1.346696
O3 C12 1.203379
O4 C16 1.195406
C5 C10 1.494201
C5 C6 1.546721
C5 C7 1.542571
C6 H28 1.090547
C6 H29 1.091607
C6 C8 1.526622
C7 H30 1.090177
C7 H31 1.092506
C7 C9 1.525269
C8 H33 1.090255
C8 H32 1.093260
C8 C9 1.524432
C9 H35 1.090334
C9 H34 1.093135
C10 C11 1.333319
C11 C12 1.469263
C11 C13 1.469793
C13 C17 1.397383
C13 C18 1.401624
C14 C19 1.527429
C14 C21 1.529233
C14 C20 1.527775
C14 C15 1.549354
C15 H37 1.093622
C15 C16 1.496664
C15 H36 1.090812
C17 C22 1.392470
C17 C25 1.500041
C18 C23 1.388799
C18 C26 1.499620
C19 H40 1.091689
C19 H39 1.092005
C19 H38 1.089025
C20 H43 1.092324
C20 H42 1.092740
C20 H41 1.091795
C21 H45 1.092393
C21 H44 1.092117
C21 H46 1.091826
C22 H47 1.084504
C22 C24 1.388564
C23 H48 1.084890
C23 C24 1.392324
C24 C27 1.499623
C25 H51 1.090526
C25 H50 1.089663
C25 H49 1.092137
C26 H53 1.089948
C26 H52 1.090184
C26 H54 1.092086
C27 H57 1.089691
C27 H56 1.090808
C27 H55 1.092169

Solvation input

CPCM Dielectric -0.03347416Eh

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 -1195.60021446 Eh
Nuclear Repulsion 2715.71297160 Eh
Electronic Energy -3911.31318606 Eh
One Electron Energy -7025.46805488 Eh
Two Electron Energy 3114.15486882 Eh
Potential Energy -2385.80616617 Eh
Kinetic Energy 1190.20595171 Eh
Virial Ratio 2.00453221
Dispersion correction -0.035408318 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.64826 -10.62503 0.02323
y 23.28201 -19.74666 3.53535
z 7.15916 -6.34114 0.81802
μ [Debye] 9.22376

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.60021446 Eh
Final Single Point Energy -1195.63562278
CPCM Dielectric -0.03347416 Eh
Nuclear Repulsion 2715.7129716 Eh
Dispersion correction -0.035408318 Eh

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