Bioallethrin_CONF128_gas

Title:	Bioallethrin_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453868
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_CONF128_gas
O	-0.428187	0.057945	0.929583
O	0.561696	-1.950246	1.072883
O	-4.979355	0.947738	0.990165
C	2.992073	-0.163921	2.024299
C	3.185061	-0.654201	0.631535
C	1.886291	0.037981	0.999621
C	3.697185	1.097922	2.462369
C	2.829472	-1.172655	3.134598
C	4.130442	-0.025764	-0.325148
C	0.637927	-0.750189	1.013918
C	4.000002	-0.059027	-1.652062
C	-1.730630	-0.523341	0.863008
C	2.843080	-0.711115	-2.345516
C	5.022415	0.558473	-2.556497
C	-2.730970	0.305957	1.656261
C	-2.244775	-0.493890	-0.555518
C	-3.464694	0.053833	-0.633687
C	-3.897126	0.506130	0.703447
C	-1.433234	-1.055747	-1.665131
C	-4.318428	0.237656	-1.840341
C	-3.968249	1.437410	-2.674947
C	-2.949431	2.263792	-2.484705
H	3.072860	-1.730298	0.524510
H	1.767729	1.058453	0.653908
H	4.711440	0.875279	2.799725
H	3.768115	1.837169	1.664778
H	3.167992	1.562328	3.295824
H	2.357063	-2.093593	2.802053
H	3.808968	-1.430436	3.541393
H	2.232290	-0.762624	3.951274
H	5.004938	0.462716	0.094259
H	-1.686980	-1.554923	1.221436
H	2.298960	0.015125	-2.954947
H	2.135177	-1.170622	-1.658479
H	3.191479	-1.487369	-3.030946
H	4.571299	1.316954	-3.200909
H	5.462526	-0.190459	-3.219457
H	5.831725	1.028756	-1.999722
H	-2.310679	1.282281	1.908367
H	-3.052552	-0.160544	2.587104
H	-1.112262	-2.073753	-1.437716
H	-1.977449	-1.059469	-2.607227
H	-0.526225	-0.465786	-1.815619
H	-5.361501	0.326653	-1.523521
H	-4.279957	-0.653775	-2.475052
H	-4.637849	1.617755	-3.510064
H	-2.785077	3.103243	-3.145879
H	-2.247864	2.144142	-1.669179

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	1.340445
O1	C12	1.427825
O2	C10	1.203921
O3	C18	1.203513
C4	C5	1.489097
C4	C8	1.508889
C4	C7	1.510409
C4	C6	1.521014
C5	H23	1.087211
C5	C6	1.517039
C5	C9	1.484561
C6	H24	1.083945
C6	C10	1.476424
C7	H26	1.089802
C7	H25	1.091830
C7	H27	1.091039
C8	H29	1.091488
C8	H30	1.091655
C8	H28	1.087145
C9	C11	1.333725
C9	H31	1.085937
C11	C14	1.498211
C11	C13	1.498187
C12	C16	1.509115
C12	H32	1.092949
C12	C15	1.522388
C13	H34	1.088252
C13	H35	1.092596
C13	H33	1.093114
C14	H36	1.092733
C14	H38	1.089104
C14	H37	1.092755
C15	C18	1.519159
C15	H39	1.092433
C15	H40	1.089728
C16	C19	1.485100
C16	C17	1.339520
C17	C18	1.476312
C17	C20	1.489519
C19	H43	1.092413
C19	H41	1.091365
C19	H42	1.087993
C20	C21	1.502865
C20	H44	1.093753
C20	H45	1.094983
C21	C22	1.325552
C21	H46	1.085499
C22	H48	1.082402
C22	H47	1.081130

Total SCF energy

	Value	Units
Total Energy	-965.40564860	Eh
Nuclear Repulsion	1820.18795422	Eh
Electronic Energy	-2785.59360282	Eh
One Electron Energy	-4926.31012268	Eh
Two Electron Energy	2140.71651986	Eh
Potential Energy	-1926.44993140	Eh
Kinetic Energy	961.04428280	Eh
Virial Ratio	2.00453815
Dispersion correction	-0.023815349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.88969	-20.55339	1.33631
y	1.88376	-1.91040	-0.02663
z	-8.56104	7.87858	-0.68246
μ [Debye]			3.81454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4056486	Eh
Final Single Point Energy	-965.42946395
Nuclear Repulsion	1820.18795422	Eh
Dispersion correction	-0.023815349	Eh

Report data

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