Bioallethrin_CONF55_gas

Title:	Bioallethrin_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453911
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_CONF55_gas
O	-0.261350	0.373630	1.578895
O	-0.071583	-0.061780	-0.609242
O	-3.855622	2.446933	-0.757827
C	2.383073	-1.739809	0.448731
C	2.831465	-0.506254	-0.259819
C	1.796035	-0.394670	0.844786
C	3.282800	-2.379161	1.479790
C	1.547438	-2.744468	-0.307758
C	4.182062	0.080212	-0.096551
C	0.411548	-0.021466	0.493488
C	4.571526	1.255578	-0.593885
C	-1.628729	0.759182	1.457622
C	3.667437	2.173892	-1.358176
C	5.977521	1.745511	-0.423410
C	-1.916164	2.016034	0.640490
C	-2.540343	-0.296089	0.881050
C	-3.453580	0.235754	0.058828
C	-3.184310	1.673694	-0.124741
C	-2.420739	-1.717495	1.293162
C	-4.593449	-0.445259	-0.617595
C	-4.231262	-1.204393	-1.862397
C	-3.018545	-1.334683	-2.381739
H	2.399406	-0.391438	-1.249470
H	2.138121	-0.008113	1.797820
H	4.013125	-3.034416	1.000919
H	3.830366	-1.650243	2.076489
H	2.696216	-2.988253	2.169301
H	0.877774	-3.283339	0.366536
H	0.944919	-2.290304	-1.090760
H	2.198928	-3.482740	-0.778747
H	4.913506	-0.508535	0.448225
H	-1.915501	0.919005	2.501157
H	3.662742	3.168654	-0.906799
H	2.636996	1.828077	-1.401382
H	4.022009	2.303233	-2.383680
H	6.000110	2.701579	0.105383
H	6.452701	1.915942	-1.392709
H	6.594680	1.039497	0.130841
H	-1.123944	2.236901	-0.075604
H	-2.058454	2.906223	1.253179
H	-1.583083	-2.194412	0.779425
H	-2.237205	-1.812094	2.364472
H	-3.313509	-2.286372	1.040693
H	-5.347018	0.305114	-0.874618
H	-5.089447	-1.130163	0.078727
H	-5.072447	-1.673573	-2.363803
H	-2.867950	-1.898267	-3.292569
H	-2.141290	-0.883285	-1.937365

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	1.336788
O1	C12	1.425862
O2	C10	1.204597
O3	C18	1.203892
C4	C7	1.510418
C4	C6	1.520155
C4	C5	1.491562
C4	C8	1.509934
C5	H23	1.085941
C5	C6	1.518130
C5	C9	1.481456
C6	H24	1.083846
C6	C10	1.476312
C7	H26	1.089587
C7	H25	1.091811
C7	H27	1.091100
C8	H28	1.092476
C8	H30	1.091474
C8	H29	1.087376
C9	C11	1.334357
C9	H31	1.085548
C11	C14	1.498639
C11	C13	1.498272
C12	H32	1.093959
C12	C15	1.526434
C12	C16	1.508997
C13	H35	1.092753
C13	H33	1.092389
C13	H34	1.087779
C14	H36	1.092794
C14	H38	1.089282
C14	H37	1.092878
C15	H40	1.089987
C15	H39	1.090498
C15	C18	1.520187
C16	C19	1.484768
C16	C17	1.338995
C17	C18	1.474407
C17	C20	1.490177
C19	H42	1.091026
C19	H41	1.092265
C19	H43	1.088301
C20	H45	1.095432
C20	C21	1.502330
C20	H44	1.094069
C21	C22	1.325660
C21	H46	1.085878
C22	H48	1.082037
C22	H47	1.081627

Total SCF energy

	Value	Units
Total Energy	-965.40298827	Eh
Nuclear Repulsion	1847.67495597	Eh
Electronic Energy	-2813.07794424	Eh
One Electron Energy	-4981.61339372	Eh
Two Electron Energy	2168.53544947	Eh
Potential Energy	-1926.44640036	Eh
Kinetic Energy	961.04341209	Eh
Virial Ratio	2.00453629
Dispersion correction	-0.024684294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.47287	-18.37815	1.09472
y	-9.49677	8.51887	-0.97790
z	-1.25538	2.47249	1.21711
μ [Debye]			4.84683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40298827	Eh
Final Single Point Energy	-965.42767256
Nuclear Repulsion	1847.67495597	Eh
Dispersion correction	-0.024684294	Eh

Report data

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