Bioallethrin_CONF319_gas

Title:	Bioallethrin_CONF319_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453898
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_CONF319_gas
O	-0.241054	0.392745	0.898121
O	0.110591	-0.445159	2.946592
O	-3.836640	2.367629	-1.075332
C	2.183446	-1.406117	0.182761
C	2.502609	0.060014	0.130735
C	1.876050	-0.518045	1.375495
C	3.310621	-2.392281	0.372644
C	1.082728	-1.936997	-0.702889
C	3.890527	0.574658	0.176088
C	0.505998	-0.198256	1.838638
C	4.541831	1.135774	-0.844416
C	-1.592712	0.748991	1.199027
C	3.962090	1.302201	-2.216639
C	5.939622	1.652809	-0.683659
C	-1.965864	2.013484	0.435622
C	-2.539877	-0.310474	0.688087
C	-3.426491	0.186931	-0.184247
C	-3.180873	1.627035	-0.390007
C	-2.437341	-1.716041	1.156460
C	-4.512016	-0.534498	-0.904275
C	-4.055471	-1.304754	-2.111085
C	-2.808864	-1.435959	-2.542047
H	1.820843	0.636771	-0.484699
H	2.539187	-0.671032	2.220526
H	2.936851	-3.325698	0.796936
H	3.780308	-2.623359	-0.585046
H	4.090370	-2.016690	1.033720
H	1.503787	-2.254906	-1.658391
H	0.602618	-2.810095	-0.254841
H	0.312243	-1.199728	-0.916440
H	4.409690	0.491346	1.126615
H	-1.702825	0.869534	2.279534
H	3.925454	2.357191	-2.499622
H	2.958825	0.893608	-2.316305
H	4.591668	0.805432	-2.958953
H	6.320733	1.500227	0.325163
H	5.989010	2.722557	-0.901992
H	6.623625	1.161991	-1.380430
H	-1.158676	2.337454	-0.223677
H	-2.200798	2.854091	1.089328
H	-3.280099	-2.316936	0.820422
H	-1.530901	-2.187484	0.770835
H	-2.376317	-1.764010	2.244240
H	-5.269365	0.188993	-1.219780
H	-5.027219	-1.221666	-0.224929
H	-4.853419	-1.787717	-2.666503
H	-2.584324	-2.011449	-3.429338
H	-1.969325	-0.973893	-2.038439

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	1.338634
O1	C12	1.429837
O2	C10	1.202027
O3	C18	1.203404
C4	C6	1.518479
C4	C7	1.509668
C4	C5	1.501370
C4	C8	1.509235
C5	C6	1.508693
C5	H23	1.084533
C5	C9	1.480956
C6	C10	1.481151
C6	H24	1.085004
C7	H25	1.091327
C7	H27	1.089082
C7	H26	1.091409
C8	H28	1.091486
C8	H29	1.092498
C8	H30	1.087574
C9	H31	1.086265
C9	C11	1.334345
C11	C14	1.498996
C11	C13	1.498931
C12	C15	1.523474
C12	H32	1.092772
C12	C16	1.510181
C13	H35	1.092785
C13	H33	1.092898
C13	H34	1.087852
C14	H37	1.092918
C14	H36	1.089150
C14	H38	1.092818
C15	H40	1.090480
C15	H39	1.091414
C15	C18	1.518964
C16	C17	1.339576
C16	C19	1.485094
C17	C18	1.475319
C17	C20	1.489048
C19	H43	1.090546
C19	H42	1.092062
C19	H41	1.088227
C20	H45	1.095055
C20	C21	1.502704
C20	H44	1.093874
C21	C22	1.325508
C21	H46	1.085571
C22	H47	1.081153
C22	H48	1.082567

Total SCF energy

	Value	Units
Total Energy	-965.40291196	Eh
Nuclear Repulsion	1840.79482428	Eh
Electronic Energy	-2806.19773624	Eh
One Electron Energy	-4967.35626570	Eh
Two Electron Energy	2161.15852946	Eh
Potential Energy	-1926.45119087	Eh
Kinetic Energy	961.04827891	Eh
Virial Ratio	2.00453113
Dispersion correction	-0.024946353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.41216	-18.52462	0.88754
y	-9.44276	8.59807	-0.84469
z	-10.07322	9.83141	-0.24181
μ [Debye]			3.17440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40291196	Eh
Final Single Point Energy	-965.42785831
Nuclear Repulsion	1840.79482428	Eh
Dispersion correction	-0.024946353	Eh

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