Bioallethrin_S_CONF82_octanol

Title:	Bioallethrin_S_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454227
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_CONF82_octanol
O	-0.404122	-0.070211	-0.983833
O	0.441297	1.989123	-1.241470
O	-4.728427	-1.580886	-0.830442
C	3.052950	0.408477	-1.986249
C	3.128534	0.853828	-0.567607
C	1.898243	0.100815	-1.041885
C	2.902638	1.442088	-3.074793
C	3.855043	-0.795332	-2.419184
C	4.048429	0.223335	0.415279
C	0.603567	0.798474	-1.110652
C	3.743096	-0.046137	1.687050
C	-1.756837	0.398117	-1.008628
C	4.731898	-0.688213	2.611670
C	2.402454	0.246190	2.290663
C	-2.649006	-0.648344	-1.661287
C	-2.288751	0.541366	0.396829
C	-3.414154	-0.166474	0.579639
C	-3.743179	-0.897738	-0.649361
C	-1.599593	1.395740	1.393294
C	-4.235734	-0.274477	1.818368
C	-3.691022	-1.224618	2.846834
C	-2.547178	-1.895195	2.783326
H	2.956218	1.918753	-0.425400
H	1.828864	-0.936549	-0.734339
H	3.888540	1.710355	-3.459637
H	2.321746	1.051865	-3.913142
H	2.428154	2.358642	-2.733273
H	4.874615	-0.505280	-2.680473
H	3.915547	-1.560829	-1.645761
H	3.408702	-1.254763	-3.303202
H	5.047605	-0.015706	0.060193
H	-1.809976	1.355425	-1.531805
H	4.331740	-1.617878	3.025594
H	5.673554	-0.919814	2.113726
H	4.950709	-0.040877	3.464911
H	1.839324	-0.677810	2.453087
H	2.515301	0.714296	3.271495
H	1.791022	0.906347	1.677638
H	-2.107443	-1.580018	-1.840434
H	-3.064757	-0.324184	-2.615690
H	-1.429661	2.399244	0.996553
H	-0.617123	0.985444	1.645904
H	-2.165502	1.480634	2.319539
H	-4.351728	0.708473	2.285414
H	-5.250828	-0.588280	1.557510
H	-4.320256	-1.345302	3.724683
H	-2.248130	-2.552505	3.590987
H	-1.869973	-1.827280	1.939890

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	1.336463
O1	C12	1.431707
O2	C10	1.208756
O3	C18	1.212516
C4	C6	1.523098
C4	C7	1.508600
C4	C5	1.488824
C4	C8	1.509948
C5	C6	1.518415
C5	H23	1.088109
C5	C9	1.486537
C6	H24	1.084215
C6	C10	1.472292
C7	H25	1.091822
C7	H27	1.087126
C7	H26	1.092034
C8	H28	1.091755
C8	H29	1.089876
C8	H30	1.091689
C9	H31	1.087005
C9	C11	1.335382
C11	C13	1.498303
C11	C14	1.499041
C12	C16	1.509557
C12	H32	1.092235
C12	C15	1.522173
C13	H35	1.093134
C13	H34	1.090093
C13	H33	1.093497
C14	H38	1.088786
C14	H37	1.092652
C14	H36	1.094200
C15	H40	1.090327
C15	H39	1.092429
C15	C18	1.511094
C16	C17	1.342009
C16	C19	1.482510
C17	C20	1.490338
C17	C18	1.467462
C19	H41	1.092383
C19	H42	1.094259
C19	H43	1.088756
C20	C21	1.502405
C20	H45	1.094045
C20	H44	1.094430
C21	C22	1.327436
C21	H46	1.086793
C22	H48	1.083791
C22	H47	1.083422

Solvation input


CPCM Dielectric	-0.02798379Eh
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	-965.42782519	Eh
Nuclear Repulsion	1832.26018002	Eh
Electronic Energy	-2797.68800521	Eh
One Electron Energy	-4950.51696166	Eh
Two Electron Energy	2152.82895645	Eh
Potential Energy	-1926.40898333	Eh
Kinetic Energy	960.98115814	Eh
Virial Ratio	2.00462722
Dispersion correction	-0.024344046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.99225	-19.35501	1.63724
y	-0.34564	0.71494	0.36930
z	8.61879	-7.82306	0.79573
μ [Debye]			4.72127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42782519	Eh
Final Single Point Energy	-965.45216924
CPCM Dielectric	-0.02798379	Eh
Nuclear Repulsion	1832.26018002	Eh
Dispersion correction	-0.024344046	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License