Bioallethrin_CONF118_gas

Title:	Bioallethrin_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453866
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_CONF118_gas
O	-0.627198	0.252764	0.761093
O	0.421526	-1.700341	1.100622
O	-5.059812	1.385074	1.119089
C	2.908467	0.194886	1.422363
C	2.921697	-0.447496	0.069330
C	1.674412	0.258968	0.536029
C	3.644202	1.499328	1.607885
C	2.933868	-0.684614	2.647818
C	3.698819	0.108657	-1.067416
C	0.458484	-0.527865	0.832994
C	4.960587	-0.215149	-1.352691
C	-1.911044	-0.312282	1.036095
C	5.764381	-1.177392	-0.532656
C	5.670355	0.366697	-2.536852
C	-2.797543	0.725922	1.711968
C	-2.625337	-0.655860	-0.249035
C	-3.826440	-0.067289	-0.327616
C	-4.055343	0.773459	0.862668
C	-2.004173	-1.564050	-1.246437
C	-4.831799	-0.167606	-1.421943
C	-4.532903	0.681461	-2.625071
C	-3.453299	1.424821	-2.822167
H	2.837730	-1.530933	0.091718
H	1.478193	1.234343	0.103389
H	4.701022	1.314353	1.809780
H	3.590945	2.140239	0.728768
H	3.234475	2.053375	2.454116
H	2.438995	-0.197815	3.490558
H	2.456029	-1.647917	2.488709
H	3.969332	-0.869659	2.940791
H	3.189651	0.818214	-1.713421
H	-1.789530	-1.209446	1.648512
H	6.059598	-2.044932	-1.128447
H	5.229401	-1.539117	0.343355
H	6.690224	-0.710455	-0.187826
H	6.580368	0.889195	-2.231983
H	5.045286	1.070902	-3.084506
H	5.980436	-0.417153	-3.232594
H	-2.323505	1.709560	1.710219
H	-3.037359	0.485337	2.748030
H	-1.665887	-2.488870	-0.777263
H	-2.689251	-1.806074	-2.056254
H	-1.122754	-1.100725	-1.695231
H	-5.811294	0.119197	-1.028369
H	-4.938982	-1.208332	-1.746024
H	-5.300622	0.662707	-3.392194
H	-3.335211	2.002602	-3.728377
H	-2.653351	1.492045	-2.096343

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	1.339125
O1	C12	1.429393
O2	C10	1.203200
O3	C18	1.203654
C4	C6	1.520719
C4	C7	1.509070
C4	C5	1.497841
C4	C8	1.508610
C5	H23	1.086916
C5	C6	1.507521
C5	C9	1.485064
C6	H24	1.084913
C6	C10	1.478437
C7	H26	1.089243
C7	H25	1.091717
C7	H27	1.091307
C8	H28	1.091826
C8	H30	1.091907
C8	H29	1.087014
C9	H31	1.086299
C9	C11	1.333526
C11	C13	1.498150
C11	C14	1.498183
C12	H32	1.093034
C12	C16	1.509907
C12	C15	1.523336
C13	H35	1.092759
C13	H33	1.093044
C13	H34	1.088322
C14	H37	1.089285
C14	H36	1.092736
C14	H38	1.092990
C15	H40	1.090329
C15	H39	1.091906
C15	C18	1.518430
C16	C17	1.339865
C16	C19	1.485081
C17	C20	1.489417
C17	C18	1.475137
C19	H43	1.092239
C19	H41	1.090804
C19	H42	1.087985
C20	H44	1.093877
C20	H45	1.095275
C20	C21	1.502588
C21	C22	1.325510
C21	H46	1.085459
C22	H47	1.081199
C22	H48	1.082246

Total SCF energy

	Value	Units
Total Energy	-965.40600343	Eh
Nuclear Repulsion	1792.06884728	Eh
Electronic Energy	-2757.47485071	Eh
One Electron Energy	-4870.17559776	Eh
Two Electron Energy	2112.70074705	Eh
Potential Energy	-1926.45224789	Eh
Kinetic Energy	961.04624446	Eh
Virial Ratio	2.00453647
Dispersion correction	-0.023224944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.95297	-25.53805	1.41491
y	-0.79609	0.49148	-0.30461
z	-6.91697	6.38408	-0.53289
μ [Debye]			3.92026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40600343	Eh
Final Single Point Energy	-965.42922837
Nuclear Repulsion	1792.06884728	Eh
Dispersion correction	-0.023224944	Eh

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