Bioallethrin_S_CONF184_gas

Title:	Bioallethrin_S_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454113
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_CONF184_gas
O	-0.234748	0.072180	-0.837376
O	0.660358	2.037410	-0.226062
O	-4.667808	-1.191596	-1.022680
C	3.071400	0.935671	-1.942416
C	3.365663	0.830589	-0.485154
C	2.063374	0.269623	-1.017616
C	2.787689	2.293758	-2.536411
C	3.776136	0.001344	-2.896929
C	4.416509	-0.076775	0.044349
C	0.788296	0.917500	-0.648969
C	4.330313	-0.784649	1.171398
C	-1.558979	0.501184	-0.520149
C	5.457488	-1.656250	1.636214
C	3.125774	-0.771572	2.062215
C	-2.556356	-0.088510	-1.508876
C	-1.985749	-0.031456	0.827106
C	-3.153000	-0.685168	0.758006
C	-3.626506	-0.725019	-0.639670
C	-1.161033	0.236703	2.033416
C	-3.977120	-1.265700	1.861793
C	-4.952669	-0.244514	2.374302
C	-6.257958	-0.272891	2.148671
H	3.239609	1.761992	0.062358
H	2.005179	-0.808823	-1.109889
H	2.133171	2.211822	-3.406124
H	2.322735	2.975627	-1.828807
H	3.721847	2.748457	-2.871109
H	3.189909	-0.129247	-3.807810
H	4.747862	0.406932	-3.186079
H	3.944106	-0.985708	-2.466424
H	5.337466	-0.135234	-0.529073
H	-1.594797	1.593769	-0.511037
H	6.296387	-1.647594	0.941651
H	5.826803	-1.332746	2.612493
H	5.129966	-2.691963	1.755886
H	2.364397	-0.065865	1.736855
H	2.670006	-1.763957	2.114649
H	3.407577	-0.506590	3.084036
H	-2.087850	-0.860092	-2.123255
H	-2.988232	0.648065	-2.186349
H	-0.967110	1.305109	2.141428
H	-0.186352	-0.250445	1.954419
H	-1.636022	-0.121315	2.944711
H	-4.516988	-2.136460	1.486123
H	-3.335333	-1.613251	2.675113
H	-4.524061	0.578676	2.938447
H	-6.913052	0.501712	2.523297
H	-6.716650	-1.063340	1.568556

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	C12	1.427678
O1	C10	1.340404
O2	C10	1.203917
O3	C18	1.203620
C4	C5	1.490384
C4	C6	1.521510
C4	C7	1.509212
C4	C8	1.510204
C5	C9	1.485921
C5	H23	1.087736
C5	C6	1.514647
C6	H24	1.083950
C6	C10	1.476980
C7	H27	1.091524
C7	H25	1.091562
C7	H26	1.087120
C8	H29	1.091953
C8	H28	1.091064
C8	H30	1.089872
C9	C11	1.333700
C9	H31	1.086458
C11	C13	1.498755
C11	C14	1.498212
C12	C15	1.523181
C12	H32	1.093210
C12	C16	1.510276
C13	H34	1.092780
C13	H35	1.092837
C13	H33	1.089148
C14	H38	1.092587
C14	H37	1.093299
C14	H36	1.087923
C15	H40	1.089968
C15	C18	1.518514
C15	H39	1.091924
C16	C19	1.485682
C16	C17	1.339623
C17	C20	1.494837
C17	C18	1.476243
C19	H41	1.091221
C19	H43	1.088233
C19	H42	1.092500
C20	H45	1.092782
C20	C21	1.502392
C20	H44	1.091242
C21	C22	1.324951
C21	H46	1.086097
C22	H48	1.082470
C22	H47	1.081435

Total SCF energy

	Value	Units
Total Energy	-965.40490292	Eh
Nuclear Repulsion	1799.70970553	Eh
Electronic Energy	-2765.11460845	Eh
One Electron Energy	-4885.42450132	Eh
Two Electron Energy	2120.30989286	Eh
Potential Energy	-1926.44436506	Eh
Kinetic Energy	961.03946214	Eh
Virial Ratio	2.00454242
Dispersion correction	-0.023308030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.46507	-18.04819	1.41688
y	-1.75791	1.61830	-0.13961
z	5.60570	-5.15956	0.44614
μ [Debye]			3.79238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40490292	Eh
Final Single Point Energy	-965.42821095
Nuclear Repulsion	1799.70970553	Eh
Dispersion correction	-0.023308030	Eh

Report data

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