Bioallethrin_CONF56_gas

Title:	Bioallethrin_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453912
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_CONF56_gas
O	-0.280485	0.355241	1.606790
O	-0.074956	-0.073044	-0.581114
O	-3.853761	2.459647	-0.736691
C	2.392871	-1.733446	0.470686
C	2.828537	-0.483151	-0.217575
C	1.784716	-0.402913	0.882817
C	3.291944	-2.378961	1.498730
C	1.577358	-2.737011	-0.308978
C	4.162946	0.129856	-0.039520
C	0.400728	-0.034375	0.524974
C	4.577113	1.252608	-0.630569
C	-1.646047	0.744288	1.475693
C	3.722882	2.082278	-1.540217
C	5.966327	1.774443	-0.420609
C	-1.922452	2.008773	0.666715
C	-2.554556	-0.303561	0.881061
C	-3.459854	0.238351	0.056540
C	-3.187666	1.678089	-0.108339
C	-2.440933	-1.729402	1.279614
C	-4.594272	-0.433642	-0.637671
C	-4.221435	-1.176285	-1.889192
C	-3.003978	-1.301892	-2.398519
H	2.398761	-0.363876	-1.207011
H	2.116633	-0.026333	1.843465
H	3.820269	-1.654882	2.118071
H	2.707689	-3.011895	2.168474
H	4.038563	-3.011526	1.014781
H	0.974427	-2.278790	-1.089234
H	2.243021	-3.458297	-0.786409
H	0.910081	-3.295982	0.351070
H	4.861651	-0.387498	0.610327
H	-1.942681	0.896068	2.517664
H	3.709676	3.122142	-1.206262
H	2.690606	1.744331	-1.595246
H	4.128931	2.090126	-2.554698
H	6.554103	1.129528	0.231524
H	5.947880	2.774004	0.020771
H	6.499144	1.864531	-1.370587
H	-1.124986	2.230290	-0.043417
H	-2.063427	2.895397	1.284723
H	-3.334721	-2.292799	1.018292
H	-1.603079	-2.203735	0.763761
H	-2.261482	-1.835207	2.350550
H	-5.345570	0.320175	-0.891258
H	-5.096109	-1.127415	0.045526
H	-5.058290	-1.637403	-2.405139
H	-2.845884	-1.853718	-3.315302
H	-2.130041	-0.858753	-1.939574

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	1.336480
O1	C12	1.425940
O2	C10	1.204658
O3	C18	1.203886
C4	C5	1.492228
C4	C8	1.509993
C4	C7	1.510595
C4	C6	1.519876
C5	H23	1.085319
C5	C6	1.518836
C5	C9	1.479232
C6	H24	1.083894
C6	C10	1.476243
C7	H25	1.089496
C7	H27	1.091689
C7	H26	1.091108
C8	H30	1.092415
C8	H29	1.091467
C8	H28	1.087332
C9	C11	1.334708
C9	H31	1.085424
C11	C14	1.498770
C11	C13	1.498507
C12	C15	1.526358
C12	H32	1.093953
C12	C16	1.508961
C13	H35	1.092753
C13	H33	1.092253
C13	H34	1.087580
C14	H37	1.092831
C14	H36	1.089345
C14	H38	1.092917
C15	H40	1.089913
C15	H39	1.090555
C15	C18	1.520140
C16	C19	1.484849
C16	C17	1.339055
C17	C18	1.474489
C17	C20	1.490103
C19	H43	1.091009
C19	H42	1.092289
C19	H41	1.088376
C20	H45	1.095408
C20	C21	1.502275
C20	H44	1.094073
C21	C22	1.325667
C21	H46	1.085890
C22	H48	1.082021
C22	H47	1.081664

Total SCF energy

	Value	Units
Total Energy	-965.40313988	Eh
Nuclear Repulsion	1845.69501451	Eh
Electronic Energy	-2811.09815439	Eh
One Electron Energy	-4977.65244747	Eh
Two Electron Energy	2166.55429309	Eh
Potential Energy	-1926.44795386	Eh
Kinetic Energy	961.04481398	Eh
Virial Ratio	2.00453499
Dispersion correction	-0.024530239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.62912	-18.54098	1.08814
y	-9.54639	8.55042	-0.99597
z	-1.69760	2.89589	1.19829
μ [Debye]			4.83070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40313988	Eh
Final Single Point Energy	-965.42767012
Nuclear Repulsion	1845.69501451	Eh
Dispersion correction	-0.024530239	Eh

Report data

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