Bioallethrin_S_CONF57_octanol

Title:	Bioallethrin_S_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454219
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_S_CONF57_octanol
O	-0.522523	-0.095704	-1.040601
O	0.496242	1.896561	-0.930016
O	-5.048264	-1.025566	-1.219509
C	2.982288	0.249503	-1.894782
C	3.059260	0.461069	-0.416049
C	1.788566	-0.114734	-1.028708
C	2.948112	1.462968	-2.791680
C	3.698603	-0.919595	-2.529025
C	3.892990	-0.365963	0.474828
C	0.555981	0.691494	-0.995703
C	4.438588	0.023197	1.632533
C	-1.826208	0.489416	-0.977123
C	5.312279	-0.907853	2.417972
C	4.272097	1.382632	2.244186
C	-2.805587	-0.316097	-1.817869
C	-2.373927	0.422634	0.427860
C	-3.600180	-0.123279	0.454820
C	-3.978355	-0.554336	-0.896577
C	-1.599518	0.958870	1.572680
C	-4.487218	-0.334241	1.641206
C	-4.124935	-1.595600	2.367817
C	-3.737254	-1.648692	3.635955
H	2.956680	1.500200	-0.123173
H	1.632269	-1.179673	-0.897926
H	3.962974	1.697998	-3.119397
H	2.352067	1.275239	-3.687251
H	2.553279	2.350500	-2.302833
H	4.757201	-0.692771	-2.670927
H	3.629730	-1.835435	-1.943237
H	3.272776	-1.133002	-3.511424
H	4.086787	-1.382965	0.147484
H	-1.782676	1.529528	-1.308227
H	4.888535	-1.106109	3.406288
H	5.457185	-1.864345	1.915340
H	6.298319	-0.467160	2.590084
H	5.184257	1.975486	2.129939
H	3.450541	1.958566	1.821573
H	4.092957	1.298329	3.318602
H	-2.380175	-1.281718	-2.103266
H	-3.113391	0.189625	-2.733343
H	-0.680120	0.386783	1.721379
H	-2.162202	0.923723	2.503341
H	-1.301042	1.992919	1.389190
H	-4.429798	0.518044	2.321138
H	-5.524434	-0.395552	1.298506
H	-4.183922	-2.512847	1.788480
H	-3.485100	-2.588981	4.109987
H	-3.667415	-0.758711	4.251476

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	1.335989
O1	C12	1.430381
O2	C10	1.208334
O3	C18	1.212868
C4	C5	1.495773
C4	C7	1.509335
C4	C6	1.519120
C4	C8	1.510682
C5	H23	1.084478
C5	C6	1.523668
C5	C9	1.474025
C6	H24	1.084264
C6	C10	1.473214
C7	H25	1.092054
C7	H27	1.087464
C7	H26	1.092044
C8	H29	1.089336
C8	H28	1.091886
C8	H30	1.091778
C9	C11	1.337686
C9	H31	1.085820
C11	C14	1.499967
C11	C13	1.499035
C12	C16	1.509448
C12	H32	1.092409
C12	C15	1.521476
C13	H35	1.093667
C13	H34	1.090190
C13	H33	1.093450
C14	H38	1.092505
C14	H36	1.093876
C14	H37	1.088695
C15	H39	1.093092
C15	C18	1.510272
C15	H40	1.090225
C16	C19	1.482522
C16	C17	1.342551
C17	C20	1.496280
C17	C18	1.468026
C19	H43	1.091794
C19	H41	1.093018
C19	H42	1.088108
C20	C21	1.500080
C20	H45	1.094084
C20	H44	1.091785
C21	C22	1.327136
C21	H46	1.086486
C22	H48	1.084348
C22	H47	1.082789

Solvation input


CPCM Dielectric	-0.02782216Eh
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	-965.42938364	Eh
Nuclear Repulsion	1783.88993551	Eh
Electronic Energy	-2749.31931915	Eh
One Electron Energy	-4853.87166933	Eh
Two Electron Energy	2104.55235018	Eh
Potential Energy	-1926.41530326	Eh
Kinetic Energy	960.98591962	Eh
Virial Ratio	2.00462386
Dispersion correction	-0.021935611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.35922	-22.37935	1.97987
y	0.06672	0.02139	0.08810
z	9.49279	-8.79543	0.69736
μ [Debye]			5.34018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42938364	Eh
Final Single Point Energy	-965.45131925
CPCM Dielectric	-0.02782216	Eh
Nuclear Repulsion	1783.88993551	Eh
Dispersion correction	-0.021935611	Eh

Report data

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