GENERAL INFO

Title: Spiromesifen_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346973
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 1.341868
O1 C5 1.429348
O2 C16 1.367574
O2 C10 1.343623
O3 C12 1.203479
O4 C16 1.194680
C5 C6 1.541600
C5 C10 1.494432
C5 C7 1.547787
C6 H28 1.092843
C6 C8 1.525483
C6 H29 1.090271
C7 H31 1.090471
C7 H30 1.091494
C7 C9 1.528225
C8 H32 1.090415
C8 C9 1.524610
C8 H33 1.093297
C9 H34 1.090294
C9 H35 1.093305
C10 C11 1.334691
C11 C12 1.469891
C11 C13 1.469193
C13 C17 1.402764
C13 C18 1.397824
C14 C19 1.527916
C14 C20 1.528870
C14 C15 1.547608
C14 C21 1.528512
C15 H36 1.093709
C15 C16 1.496708
C15 H37 1.090897
C17 C22 1.387913
C17 C25 1.500239
C18 C23 1.393635
C18 C26 1.501538
C19 H38 1.092072
C19 H39 1.092378
C19 H40 1.089913
C20 H42 1.092328
C20 H43 1.091878
C20 H41 1.092394
C21 H44 1.093201
C21 H45 1.091916
C21 H46 1.092518
C22 H47 1.084952
C22 C24 1.392398
C23 C24 1.387933
C23 H48 1.084602
C24 C27 1.499784
C25 H49 1.089579
C25 H50 1.090923
C25 H51 1.091488
C26 H53 1.089678
C26 H52 1.092530
C26 H54 1.090794
C27 H55 1.089626
C27 H57 1.091861
C27 H56 1.091421

Solvation input

CPCM Dielectric -0.03416374Eh

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 -1195.60175523 Eh
Nuclear Repulsion 2678.70323536 Eh
Electronic Energy -3874.30499059 Eh
One Electron Energy -6951.49655577 Eh
Two Electron Energy 3077.19156518 Eh
Potential Energy -2385.79019975 Eh
Kinetic Energy 1190.18844452 Eh
Virial Ratio 2.00454828
Dispersion correction -0.033385921 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.97701 -5.81606 0.16095
y 27.99273 -24.49155 3.50118
z -2.02969 0.71073 -1.31896
μ [Debye] 9.51863

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.60175523 Eh
Final Single Point Energy -1195.63514115
CPCM Dielectric -0.03416374 Eh
Nuclear Repulsion 2678.70323536 Eh
Dispersion correction -0.033385921 Eh

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