Allethrin_RR_CONF50_gas

Title:	Allethrin_RR_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453487
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_RR_CONF50_gas
O	-0.128060	0.679823	-0.251945
O	1.071963	0.377796	-2.114128
O	-3.604438	-2.306478	-0.928159
C	3.316743	1.754112	-0.365964
C	3.535153	0.281061	-0.424523
C	2.172198	0.811309	-0.030707
C	3.869054	2.527389	0.807834
C	3.308477	2.541833	-1.653151
C	4.374063	-0.435271	0.570743
C	1.022948	0.604170	-0.933307
C	4.104967	-1.635861	1.086044
C	-1.332818	0.444596	-0.978403
C	5.027326	-2.284404	2.073562
C	2.885051	-2.431962	0.733697
C	-1.590622	-1.021799	-1.290981
C	-2.477172	0.861446	-0.096488
C	-3.419660	-0.096144	0.015125
C	-2.983576	-1.290238	-0.751143
C	-2.467975	2.221716	0.500720
C	-4.667562	0.014183	0.750392
C	-5.596006	-0.934753	0.898022
C	-6.853937	-0.737053	1.671793
H	3.564368	-0.124110	-1.433670
H	1.924279	0.753719	1.022982
H	4.907849	2.812166	0.628522
H	3.298921	3.444518	0.964490
H	3.837872	1.955190	1.735009
H	2.951456	1.961333	-2.500187
H	2.680806	3.430741	-1.564946
H	4.321478	2.877459	-1.882947
H	5.293021	0.059467	0.872928
H	-1.324949	1.048227	-1.892733
H	5.882316	-1.653227	2.312792
H	4.505559	-2.512319	3.006384
H	5.407596	-3.234433	1.690175
H	3.164495	-3.432547	0.395681
H	2.244506	-2.569376	1.608804
H	2.288899	-1.973904	-0.052254
H	-0.881491	-1.669980	-0.770379
H	-1.524655	-1.262282	-2.351137
H	-3.403619	2.473360	0.993921
H	-2.276352	2.977098	-0.264712
H	-1.665677	2.311923	1.235451
H	-4.850222	0.973367	1.226339
H	-5.453662	-1.905383	0.441509
H	-7.730009	-0.899300	1.040165
H	-6.926600	-1.456418	2.490501
H	-6.923904	0.264709	2.095559

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	1.339700
O1	C12	1.426364
O2	C10	1.203323
O3	C18	1.203972
C4	C6	1.520282
C4	C7	1.510234
C4	C8	1.509113
C4	C5	1.490306
C5	C6	1.514563
C5	H23	1.087839
C5	C9	1.485751
C6	H24	1.083993
C6	C10	1.475930
C7	H27	1.089971
C7	H25	1.091946
C7	H26	1.091200
C8	H30	1.091614
C8	H29	1.091746
C8	H28	1.087159
C9	H31	1.086538
C9	C11	1.333928
C11	C13	1.498848
C11	C14	1.498706
C12	H32	1.095642
C12	C16	1.503690
C12	C15	1.521342
C13	H33	1.089322
C13	H35	1.092770
C13	H34	1.092860
C14	H36	1.092481
C14	H38	1.087627
C14	H37	1.093157
C15	H40	1.089089
C15	H39	1.092718
C15	C18	1.517829
C16	C19	1.485623
C16	C17	1.348228
C17	C18	1.484317
C17	C20	1.452601
C19	H43	1.091627
C19	H41	1.087199
C19	H42	1.092340
C20	C21	1.335770
C20	H44	1.086243
C21	H45	1.082030
C21	C22	1.490033
C22	H48	1.089954
C22	H46	1.092145
C22	H47	1.092268

Total SCF energy

	Value	Units
Total Energy	-965.41427405	Eh
Nuclear Repulsion	1782.44219086	Eh
Electronic Energy	-2747.85646491	Eh
One Electron Energy	-4851.11162535	Eh
Two Electron Energy	2103.25516043	Eh
Potential Energy	-1926.46348277	Eh
Kinetic Energy	961.04920872	Eh
Virial Ratio	2.00454198
Dispersion correction	-0.021731875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.64408	-12.13042	0.51366
y	4.42067	-3.32167	1.09900
z	11.16820	-10.14213	1.02607
μ [Debye]			4.03856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41427405	Eh
Final Single Point Energy	-965.43600593
Nuclear Repulsion	1782.44219086	Eh
Dispersion correction	-0.021731875	Eh

Report data

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