Bioallethrin_CONF201_octanol

Title:	Bioallethrin_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453955
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF201_octanol
O	-0.474686	0.037225	0.248377
O	0.707427	1.553061	1.385472
O	-4.579987	1.972820	-0.407168
C	2.713680	1.146325	-1.003886
C	3.200963	0.360437	0.176456
C	1.766589	0.198628	-0.286681
C	3.127570	0.728241	-2.393574
C	2.568336	2.641100	-0.857607
C	4.121717	-0.788491	0.041151
C	0.653999	0.686775	0.545423
C	5.294187	-0.945040	0.663783
C	-1.664048	0.407303	0.951162
C	5.896367	0.048689	1.609077
C	6.119007	-2.178007	0.444936
C	-2.316530	1.676197	0.414509
C	-2.671917	-0.684490	0.714148
C	-3.826932	-0.205582	0.227124
C	-3.708844	1.242768	0.015358
C	-2.336686	-2.094248	1.026549
C	-5.061615	-0.978762	-0.115888
C	-4.917984	-1.676477	-1.436647
C	-4.978093	-2.991809	-1.602113
H	3.309761	0.950203	1.080807
H	1.543483	-0.712783	-0.830701
H	3.142804	-0.352996	-2.525246
H	2.440154	1.138820	-3.135965
H	4.126275	1.104530	-2.624749
H	1.749908	3.022027	-1.472424
H	2.395345	2.959658	0.167940
H	3.484802	3.128419	-1.196852
H	3.799127	-1.578644	-0.631064
H	-1.446917	0.481604	2.020747
H	6.015806	-0.384396	2.605925
H	5.318530	0.965141	1.712263
H	6.899131	0.329384	1.276218
H	6.293319	-2.706124	1.386514
H	7.105770	-1.926153	0.047108
H	5.646062	-2.874798	-0.247047
H	-1.791303	2.067983	-0.459835
H	-2.361716	2.478892	1.151398
H	-1.709373	-2.520805	0.239482
H	-1.770018	-2.167557	1.956429
H	-3.223752	-2.719480	1.111628
H	-5.910978	-0.291016	-0.156652
H	-5.282207	-1.707853	0.666977
H	-4.744672	-1.036164	-2.296802
H	-4.863329	-3.444549	-2.579051
H	-5.148607	-3.666685	-0.770694

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.335695
O1	C12	1.430191
O2	C10	1.207886
O3	C18	1.212598
C4	C5	1.499424
C4	C8	1.508932
C4	C7	1.509083
C4	C6	1.519702
C5	H23	1.085132
C5	C6	1.515951
C5	C9	1.478557
C6	H24	1.084622
C6	C10	1.472597
C7	H27	1.091992
C7	H26	1.091907
C7	H25	1.089331
C8	H29	1.087728
C8	H28	1.092213
C8	H30	1.092006
C9	H31	1.086406
C9	C11	1.336736
C11	C13	1.497898
C11	C14	1.499476
C12	C15	1.524408
C12	H32	1.093928
C12	C16	1.504655
C13	H35	1.093216
C13	H33	1.093405
C13	H34	1.088314
C14	H37	1.093343
C14	H36	1.093554
C14	H38	1.089970
C15	H40	1.090581
C15	C18	1.511860
C15	H39	1.092629
C16	C19	1.482360
C16	C17	1.341866
C17	C18	1.468505
C17	C20	1.496632
C19	H41	1.093136
C19	H42	1.091404
C19	H43	1.088595
C20	H44	1.093652
C20	C21	1.500613
C20	H45	1.092297
C21	H46	1.086234
C21	C22	1.327061
C22	H48	1.084339
C22	H47	1.082844

Solvation input


CPCM Dielectric	-0.02915983Eh
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	-965.43058359	Eh
Nuclear Repulsion	1769.10423927	Eh
Electronic Energy	-2734.53482286	Eh
One Electron Energy	-4824.37491421	Eh
Two Electron Energy	2089.84009135	Eh
Potential Energy	-1926.42181566	Eh
Kinetic Energy	960.99123206	Eh
Virial Ratio	2.00461955
Dispersion correction	-0.021798759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.12630	-21.54285	1.58345
y	-9.35506	7.44369	-1.91136
z	-3.72819	3.84090	0.11272
μ [Debye]			6.31540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43058359	Eh
Final Single Point Energy	-965.45238235
CPCM Dielectric	-0.02915983	Eh
Nuclear Repulsion	1769.10423927	Eh
Dispersion correction	-0.021798759	Eh

Report data

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