Bioallethrin_CONF261_gas

Title:	Bioallethrin_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453891
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_CONF261_gas
O	-0.037202	0.425064	0.524533
O	0.442356	-0.131006	2.641948
O	-3.716187	2.359354	-1.368833
C	2.179637	-1.657906	-0.110970
C	2.590382	-0.255141	-0.409879
C	2.040280	-0.590047	0.962160
C	3.243457	-2.697143	0.153722
C	0.964869	-2.226093	-0.804659
C	4.012406	0.147371	-0.560519
C	0.748469	-0.091118	1.479887
C	4.486308	1.367870	-0.306176
C	-1.323857	0.933926	0.881351
C	3.629957	2.492056	0.191405
C	5.932294	1.703186	-0.509531
C	-1.693054	2.080216	-0.051283
C	-2.393308	-0.110129	0.660218
C	-3.353017	0.325438	-0.167175
C	-3.033531	1.683488	-0.642696
C	-2.323187	-1.431188	1.335165
C	-4.570592	-0.408006	-0.632929
C	-4.242852	-1.309038	-1.786616
C	-4.375817	-2.628103	-1.776861
H	1.895823	0.284492	-1.047375
H	2.772178	-0.665927	1.758094
H	3.606460	-3.125529	-0.782911
H	4.101791	-2.290405	0.687835
H	2.839217	-3.512951	0.754804
H	1.267771	-2.715439	-1.732047
H	0.477517	-2.981634	-0.184589
H	0.226172	-1.471040	-1.063409
H	4.701273	-0.606351	-0.930297
H	-1.311597	1.243579	1.929557
H	2.592188	2.203289	0.344333
H	3.643733	3.327739	-0.512919
H	4.011702	2.881007	1.138498
H	6.506269	0.846553	-0.860595
H	6.387371	2.055753	0.419294
H	6.050824	2.508461	-1.238718
H	-0.960048	2.193515	-0.852249
H	-1.765468	3.042890	0.455682
H	-3.249356	-1.991302	1.225531
H	-1.525042	-2.040455	0.905317
H	-2.098263	-1.320388	2.396069
H	-5.321766	0.323928	-0.941748
H	-5.006181	-0.989269	0.182751
H	-3.861546	-0.816757	-2.675804
H	-4.119665	-3.229759	-2.637982
H	-4.757536	-3.157780	-0.912005

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	1.428895
O1	C10	1.340307
O2	C10	1.202365
O3	C18	1.204196
C4	C6	1.520313
C4	C7	1.510559
C4	C5	1.491914
C4	C8	1.509868
C5	C6	1.515673
C5	C9	1.485551
C5	H23	1.086286
C6	C10	1.478427
C6	H24	1.083948
C7	H27	1.090987
C7	H26	1.089702
C7	H25	1.092047
C8	H29	1.092173
C8	H28	1.091447
C8	H30	1.087534
C9	C11	1.333751
C9	H31	1.085988
C11	C14	1.498221
C11	C13	1.498238
C12	C15	1.523185
C12	H32	1.093056
C12	C16	1.510853
C13	H35	1.092702
C13	H33	1.087997
C13	H34	1.092990
C14	H37	1.092755
C14	H38	1.092809
C14	H36	1.089272
C15	H40	1.090412
C15	H39	1.091641
C15	C18	1.517907
C16	C17	1.339903
C16	C19	1.485149
C17	C18	1.473937
C17	C20	1.495779
C19	H43	1.090131
C19	H42	1.092250
C19	H41	1.087905
C20	H45	1.092217
C20	C21	1.500089
C20	H44	1.093325
C21	C22	1.325786
C21	H46	1.085537
C22	H47	1.081265
C22	H48	1.083625

Total SCF energy

	Value	Units
Total Energy	-965.40254880	Eh
Nuclear Repulsion	1835.14538689	Eh
Electronic Energy	-2800.54793569	Eh
One Electron Energy	-4956.07625416	Eh
Two Electron Energy	2155.52831847	Eh
Potential Energy	-1926.45358666	Eh
Kinetic Energy	961.05103786	Eh
Virial Ratio	2.00452787
Dispersion correction	-0.024525098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.44015	-15.49490	0.94525
y	-9.36986	8.63147	-0.73839
z	-3.84046	3.84419	0.00373
μ [Debye]			3.04881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4025488	Eh
Final Single Point Energy	-965.4270739
Nuclear Repulsion	1835.14538689	Eh
Dispersion correction	-0.024525098	Eh

Report data

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