Allethrin_RS_CONF141_gas

Title:	Allethrin_RS_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453627
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF141_gas
O	-0.025207	0.757573	0.306337
O	1.258514	0.475665	-1.499230
O	-3.389344	-2.292613	-0.617878
C	3.601676	1.514898	0.247073
C	3.511690	0.062679	0.565519
C	2.255997	0.937799	0.635090
C	3.882481	1.978700	-1.161317
C	4.229297	2.408418	1.292208
C	3.676916	-0.994848	-0.460684
C	1.159265	0.706564	-0.324185
C	3.217276	-2.241169	-0.349748
C	-1.186596	0.521046	-0.484981
C	2.407271	-2.720582	0.815817
C	3.469644	-3.262705	-1.415909
C	-1.387547	-0.937004	-0.886515
C	-2.383696	0.862016	0.364891
C	-3.273227	-0.137911	0.405297
C	-2.782059	-1.276398	-0.394565
C	-2.486764	2.197648	1.006481
C	-4.608907	-0.170823	1.078860
C	-5.668041	0.460198	0.225618
C	-6.419384	1.488769	0.593408
H	3.871642	-0.212530	1.553507
H	1.914684	1.179015	1.635282
H	3.504836	2.991846	-1.308181
H	4.961217	2.005282	-1.326528
H	3.436859	1.350501	-1.925667
H	3.850131	3.428708	1.213242
H	4.029889	2.057680	2.305718
H	5.312493	2.444712	1.163746
H	4.235218	-0.731628	-1.352500
H	-1.158214	1.170621	-1.366930
H	2.224294	-1.946879	1.558885
H	2.898111	-3.558948	1.316426
H	1.435764	-3.092442	0.478748
H	4.057631	-2.858218	-2.238506
H	2.529360	-3.636695	-1.828280
H	4.001716	-4.129154	-1.015212
H	-0.665052	-1.591569	-0.393132
H	-1.289779	-1.107797	-1.957699
H	-1.717076	2.320678	1.770297
H	-2.328546	2.989740	0.271667
H	-3.459102	2.358209	1.466421
H	-4.565221	0.326577	2.050127
H	-4.873255	-1.215075	1.267331
H	-5.806084	0.020379	-0.757130
H	-7.173106	1.903924	-0.061347
H	-6.317484	1.950562	1.568525

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	1.425115
O1	C10	1.342808
O2	C10	1.201622
O3	C18	1.204723
C4	C5	1.489445
C4	C6	1.514745
C4	C7	1.509147
C4	C8	1.511487
C5	C6	1.532136
C5	C9	1.482820
C5	H23	1.086934
C6	H24	1.084004
C6	C10	1.475296
C7	H26	1.091638
C7	H25	1.091169
C7	H27	1.085101
C8	H29	1.090864
C8	H30	1.091391
C8	H28	1.091327
C9	C11	1.333001
C9	H31	1.084584
C11	C13	1.498161
C11	C14	1.497974
C12	C16	1.507180
C12	H32	1.095713
C12	C15	1.525621
C13	H35	1.093490
C13	H34	1.092882
C13	H33	1.088231
C14	H38	1.092883
C14	H37	1.092727
C14	H36	1.089038
C15	H39	1.092649
C15	H40	1.089112
C15	C18	1.517190
C16	C19	1.485319
C16	C17	1.338937
C17	C20	1.496266
C17	C18	1.475526
C19	H43	1.087550
C19	H41	1.091316
C19	H42	1.091968
C20	H44	1.092097
C20	C21	1.499325
C20	H45	1.093555
C21	H46	1.085491
C21	C22	1.325799
C22	H48	1.083739
C22	H47	1.081275

Total SCF energy

	Value	Units
Total Energy	-965.40294472	Eh
Nuclear Repulsion	1820.19266301	Eh
Electronic Energy	-2785.59560773	Eh
One Electron Energy	-4926.61283499	Eh
Two Electron Energy	2141.01722726	Eh
Potential Energy	-1926.45410271	Eh
Kinetic Energy	961.05115799	Eh
Virial Ratio	2.00452815
Dispersion correction	-0.023431796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.63706	-11.93080	0.70626
y	3.78233	-2.61866	1.16366
z	4.11642	-3.21607	0.90035
μ [Debye]			4.14832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40294472	Eh
Final Single Point Energy	-965.42637651
Nuclear Repulsion	1820.19266301	Eh
Dispersion correction	-0.023431796	Eh

Report data

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