Allethrin_RS_CONF187_gas

Title:	Allethrin_RS_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453640
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_CONF187_gas
O	-0.052303	0.871807	0.536694
O	1.223342	1.374138	-1.226846
O	-3.597573	-1.216716	-1.604322
C	3.643176	1.247136	0.704493
C	3.372388	-0.178395	0.366383
C	2.231545	0.722673	0.852984
C	4.009009	2.241551	-0.370316
C	4.354751	1.512147	2.012156
C	3.415379	-0.701140	-1.020844
C	1.130226	1.042025	-0.075890
C	2.776019	-1.793921	-1.438879
C	-1.221775	1.086266	-0.250686
C	1.877609	-2.609476	-0.559967
C	2.904521	-2.283477	-2.848691
C	-1.507698	-0.022130	-1.259018
C	-2.400699	1.074406	0.688563
C	-3.355511	0.227049	0.285418
C	-2.928198	-0.458542	-0.951531
C	-2.411630	1.964900	1.877791
C	-4.665417	-0.093918	0.928007
C	-4.505849	-1.244649	1.880255
C	-4.981247	-2.464277	1.673902
H	3.678648	-0.895143	1.123987
H	1.903141	0.542217	1.870181
H	3.748011	3.253173	-0.055320
H	5.088413	2.218996	-0.533385
H	3.517020	2.058592	-1.320144
H	4.117365	2.507464	2.391639
H	4.080419	0.789690	2.782224
H	5.436442	1.455599	1.878287
H	4.031781	-0.162385	-1.732462
H	-1.146444	2.060324	-0.746359
H	2.272514	-3.620056	-0.427300
H	0.892657	-2.725670	-1.019867
H	1.732342	-2.174421	0.427000
H	3.569691	-1.656271	-3.440433
H	1.930961	-2.301100	-3.344668
H	3.289148	-3.306001	-2.878607
H	-0.837008	-0.872689	-1.114600
H	-1.401167	0.295167	-2.295374
H	-2.174189	2.992708	1.595317
H	-3.375455	1.965446	2.383322
H	-1.652832	1.656070	2.598717
H	-5.391156	-0.351398	0.154423
H	-5.055212	0.778951	1.458515
H	-3.929142	-1.040594	2.777709
H	-4.818583	-3.261991	2.385877
H	-5.540371	-2.712185	0.780710

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	1.342612
O1	C12	1.426052
O2	C10	1.201528
O3	C18	1.203755
C4	C6	1.513213
C4	C7	1.509274
C4	C8	1.512135
C4	C5	1.489894
C5	C9	1.483074
C5	H23	1.086962
C5	C6	1.533045
C6	H24	1.084022
C6	C10	1.475702
C7	H25	1.091202
C7	H26	1.091885
C7	H27	1.085219
C8	H28	1.091337
C8	H30	1.091409
C8	H29	1.090966
C9	H31	1.084716
C9	C11	1.333306
C11	C14	1.497914
C11	C13	1.498251
C12	C16	1.507379
C12	H32	1.095516
C12	C15	1.525460
C13	H33	1.093079
C13	H35	1.088338
C13	H34	1.093224
C14	H36	1.089035
C14	H38	1.092881
C14	H37	1.092759
C15	H39	1.092764
C15	C18	1.517506
C15	H40	1.089064
C16	C17	1.338733
C16	C19	1.485719
C17	C18	1.477388
C17	C20	1.493919
C19	H41	1.092044
C19	H43	1.091277
C19	H42	1.088357
C20	C21	1.502138
C20	H44	1.091524
C20	H45	1.093288
C21	H46	1.086118
C21	C22	1.325171
C22	H48	1.082529
C22	H47	1.081534

Total SCF energy

	Value	Units
Total Energy	-965.40208488	Eh
Nuclear Repulsion	1836.17355416	Eh
Electronic Energy	-2801.57563904	Eh
One Electron Energy	-4958.67348990	Eh
Two Electron Energy	2157.09785086	Eh
Potential Energy	-1926.45104447	Eh
Kinetic Energy	961.04895960	Eh
Virial Ratio	2.00452956
Dispersion correction	-0.023781750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.38156	-12.67269	0.70887
y	-2.75168	3.35509	0.60341
z	5.39450	-4.07465	1.31985
μ [Debye]			4.10529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40208488	Eh
Final Single Point Energy	-965.42586663
Nuclear Repulsion	1836.17355416	Eh
Dispersion correction	-0.023781750	Eh

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