Bioallethrin_CONF110_water

Title:	Bioallethrin_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454013
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_CONF110_water
O	-0.380271	0.186385	1.524266
O	0.033732	0.553454	-0.645018
O	-4.130058	2.323114	-0.463338
C	2.583327	-1.147250	0.172116
C	2.957259	0.277937	-0.103871
C	1.821916	-0.011710	0.844386
C	3.461566	-1.970175	1.080625
C	1.944086	-1.956061	-0.928710
C	4.206683	0.876865	0.427874
C	0.429263	0.280387	0.464918
C	5.330772	1.049642	-0.273046
C	-1.790219	0.348304	1.360380
C	5.487608	0.645031	-1.706395
C	6.547639	1.665321	0.347343
C	-2.273807	1.746808	0.993316
C	-2.405429	-0.565614	0.331706
C	-3.310425	0.081103	-0.420259
C	-3.350393	1.491903	-0.034803
C	-2.053852	-2.005353	0.282523
C	-4.214829	-0.494681	-1.464109
C	-5.509049	-0.957123	-0.863298
C	-5.954080	-2.206667	-0.911638
H	2.647594	0.633651	-1.082324
H	2.032971	0.104389	1.902212
H	3.884687	-1.385959	1.897284
H	2.894951	-2.794063	1.518707
H	4.291199	-2.401144	0.516317
H	1.413242	-1.347500	-1.657906
H	2.717092	-2.506340	-1.468777
H	1.244384	-2.690568	-0.523994
H	4.197314	1.184239	1.469762
H	-2.180530	0.063511	2.339991
H	4.593373	0.189935	-2.128821
H	6.305013	-0.073028	-1.810856
H	5.754293	1.504697	-2.326261
H	7.395004	0.975853	0.308399
H	6.384626	1.941411	1.388937
H	6.855402	2.562117	-0.196454
H	-1.490153	2.363504	0.549259
H	-2.669890	2.296291	1.847365
H	-1.862641	-2.398413	1.280598
H	-2.840002	-2.600203	-0.178110
H	-1.142421	-2.159602	-0.300074
H	-3.724498	-1.323104	-1.977473
H	-4.416369	0.270243	-2.219343
H	-6.096593	-0.198850	-0.354099
H	-6.894927	-2.488835	-0.456952
H	-5.397938	-2.992208	-1.410368

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	1.336563
O1	C12	1.428646
O2	C10	1.209532
O3	C18	1.217551
C4	C8	1.508185
C4	C6	1.523530
C4	C7	1.507945
C4	C5	1.499050
C5	C9	1.484092
C5	H23	1.086184
C5	C6	1.507345
C6	H24	1.084905
C6	C10	1.472684
C7	H27	1.092002
C7	H26	1.091678
C7	H25	1.089620
C8	H30	1.092190
C8	H28	1.088057
C8	H29	1.091796
C9	H31	1.086323
C9	C11	1.335933
C11	C13	1.497597
C11	C14	1.498235
C12	H32	1.092285
C12	C15	1.524601
C12	C16	1.507282
C13	H33	1.088675
C13	H35	1.092877
C13	H34	1.093010
C14	H37	1.089824
C14	H36	1.093119
C14	H38	1.093012
C15	H40	1.090052
C15	H39	1.091611
C15	C18	1.510312
C16	C19	1.482860
C16	C17	1.342651
C17	C18	1.463055
C17	C20	1.496361
C19	H43	1.092666
C19	H41	1.089592
C19	H42	1.088146
C20	H44	1.090987
C20	C21	1.499944
C20	H45	1.093666
C21	H46	1.086034
C21	C22	1.327309
C22	H48	1.084020
C22	H47	1.082382

Solvation input


CPCM Dielectric	-0.03725661Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41485028	Eh
Nuclear Repulsion	1805.44000430	Eh
Electronic Energy	-2770.85485458	Eh
One Electron Energy	-4897.36899042	Eh
Two Electron Energy	2126.51413584	Eh
Potential Energy	-1926.41687495	Eh
Kinetic Energy	961.00202467	Eh
Virial Ratio	2.00459190
Dispersion correction	-0.023791709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.39979	-20.37850	2.02129
y	-12.51585	10.34543	-2.17042
z	-2.77510	4.18014	1.40504
μ [Debye]			8.34177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41485028	Eh
Final Single Point Energy	-965.43864199
CPCM Dielectric	-0.03725661	Eh
Nuclear Repulsion	1805.4400043	Eh
Dispersion correction	-0.023791709	Eh

Report data

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