Bioallethrin_S_CONF306_gas

Title:	Bioallethrin_S_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454134
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_CONF306_gas
O	-0.080780	-0.414305	-0.529688
O	0.431776	0.087722	-2.652502
O	-3.812834	-2.308546	1.319159
C	2.123937	1.678942	0.099673
C	2.544823	0.283999	0.419141
C	2.001372	0.596925	-0.961135
C	0.901740	2.243793	0.782445
C	3.179035	2.725407	-0.171455
C	3.968979	-0.102587	0.588595
C	0.719414	0.078973	-1.485108
C	4.456190	-1.323984	0.366114
C	-1.362074	-0.932184	-0.895226
C	5.902816	-1.641126	0.593031
C	3.615935	-2.466260	-0.117480
C	-1.750484	-2.050204	0.062637
C	-2.432604	0.119613	-0.722046
C	-3.404681	-0.286673	0.105783
C	-3.105388	-1.640005	0.611422
C	-2.354320	1.418565	-1.438391
C	-4.628779	0.455793	0.517821
C	-4.399248	1.523340	1.550532
C	-3.235838	1.890441	2.069067
H	1.849887	-0.252991	1.058639
H	2.739384	0.669356	-1.751672
H	0.406712	2.986599	0.153189
H	0.171917	1.482217	1.047638
H	1.197313	2.745849	1.705431
H	3.536150	3.165534	0.762004
H	4.042086	2.321961	-0.700398
H	2.768510	3.532112	-0.780586
H	4.647757	0.664807	0.948837
H	-1.331504	-1.271563	-1.933703
H	6.463575	-0.773482	0.938414
H	6.019407	-2.433703	1.336291
H	6.373796	-2.003484	-0.324006
H	4.008600	-2.865949	-1.055879
H	3.635128	-3.289920	0.600925
H	2.575893	-2.191739	-0.282066
H	-1.037441	-2.135010	0.884986
H	-1.807375	-3.028566	-0.415130
H	-3.266893	1.999387	-1.320695
H	-2.159359	1.269133	-2.500826
H	-1.533012	2.026128	-1.052328
H	-5.107352	0.912175	-0.355284
H	-5.358908	-0.257383	0.911115
H	-5.301126	2.025282	1.886801
H	-3.181234	2.671928	2.814166
H	-2.300171	1.426198	1.784639

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	1.429521
O1	C10	1.340321
O2	C10	1.202340
O3	C18	1.203461
C4	C5	1.491667
C4	C7	1.509636
C4	C6	1.520229
C4	C8	1.510573
C5	C6	1.516055
C5	C9	1.485390
C5	H23	1.086394
C6	C10	1.478593
C6	H24	1.083908
C7	H27	1.091479
C7	H26	1.087643
C7	H25	1.092143
C8	H30	1.091029
C8	H29	1.089682
C8	H28	1.092057
C9	C11	1.333673
C9	H31	1.086005
C11	C14	1.498228
C11	C13	1.498265
C12	H32	1.092953
C12	C15	1.522607
C12	C16	1.510729
C13	H33	1.089287
C13	H34	1.092798
C13	H35	1.092741
C14	H36	1.092945
C14	H38	1.088181
C14	H37	1.093110
C15	H40	1.090271
C15	C18	1.518286
C15	H39	1.091733
C16	C17	1.339889
C16	C19	1.485448
C17	C18	1.475383
C17	C20	1.489781
C19	H42	1.090462
C19	H41	1.088116
C19	H43	1.092119
C20	H44	1.095276
C20	H45	1.093795
C20	C21	1.502941
C21	C22	1.325581
C21	H46	1.085544
C22	H47	1.081146
C22	H48	1.082540

Total SCF energy

	Value	Units
Total Energy	-965.40222951	Eh
Nuclear Repulsion	1850.13446187	Eh
Electronic Energy	-2815.53669137	Eh
One Electron Energy	-4986.05522237	Eh
Two Electron Energy	2170.51853100	Eh
Potential Energy	-1926.44876120	Eh
Kinetic Energy	961.04653170	Eh
Virial Ratio	2.00453224
Dispersion correction	-0.025420036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.22954	-16.37846	0.85107
y	8.91955	-8.13007	0.78948
z	4.19948	-4.23503	-0.03555
μ [Debye]			2.95206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40222951	Eh
Final Single Point Energy	-965.42764954
Nuclear Repulsion	1850.13446187	Eh
Dispersion correction	-0.025420036	Eh

Report data

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