Allethrin_RS_CONF184_gas

Title:	Allethrin_RS_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453639
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_CONF184_gas
O	-0.028536	0.828530	0.290902
O	1.245142	0.418191	-1.497241
O	-3.264048	-2.410786	-0.157667
C	3.618467	1.530097	0.153930
C	3.482142	0.116440	0.603827
C	2.255738	1.037189	0.590456
C	3.914974	1.854279	-1.289814
C	4.275831	2.493811	1.115747
C	3.601061	-1.033663	-0.325071
C	1.152802	0.737209	-0.342587
C	3.048252	-2.230554	-0.128343
C	-1.185668	0.488831	-0.469636
C	2.188057	-2.556550	1.054539
C	3.243945	-3.349700	-1.104245
C	-1.355666	-1.009238	-0.701963
C	-2.393314	0.899808	0.332455
C	-3.259365	-0.108811	0.493763
C	-2.720885	-1.336706	-0.125297
C	-2.537922	2.302233	0.800087
C	-4.589778	-0.081893	1.164749
C	-5.698099	0.527717	0.353870
C	-5.597439	1.065958	-0.853175
H	3.834659	-0.082235	1.612713
H	1.921870	1.378380	1.563766
H	3.455632	1.168963	-1.994575
H	3.563538	2.858552	-1.531625
H	4.994581	1.838515	-1.450779
H	5.359816	2.480970	0.989057
H	3.932166	3.514935	0.941662
H	4.063178	2.244857	2.156287
H	4.198568	-0.884560	-1.217932
H	-1.164597	1.036724	-1.418071
H	1.228614	-2.969250	0.732043
H	1.983975	-1.694169	1.686104
H	2.655058	-3.324536	1.676442
H	2.287209	-3.670339	-1.523808
H	3.682183	-4.225946	-0.620016
H	3.891399	-3.062303	-1.931323
H	-0.592706	-1.589062	-0.178465
H	-1.297540	-1.288835	-1.753405
H	-1.730092	2.568395	1.483662
H	-2.475796	2.994812	-0.042697
H	-3.488725	2.472615	1.300009
H	-4.522023	0.451202	2.118861
H	-4.874547	-1.105863	1.422722
H	-6.671054	0.505714	0.835070
H	-6.464294	1.475220	-1.353094
H	-4.660402	1.111027	-1.393279

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	1.343580
O1	C12	1.425752
O2	C10	1.201468
O3	C18	1.204044
C4	C5	1.489771
C4	C6	1.513454
C4	C7	1.509108
C4	C8	1.511940
C5	C6	1.533631
C5	C9	1.483149
C5	H23	1.087010
C6	H24	1.084072
C6	C10	1.475475
C7	H27	1.091654
C7	H26	1.091121
C7	H25	1.085054
C8	H30	1.090836
C8	H28	1.091439
C8	H29	1.091378
C9	C11	1.332985
C9	H31	1.084641
C11	C13	1.498472
C11	C14	1.497721
C12	C15	1.525479
C12	H32	1.095518
C12	C16	1.506871
C13	H35	1.093003
C13	H34	1.088221
C13	H33	1.093095
C14	H37	1.092857
C14	H36	1.092788
C14	H38	1.088968
C15	H40	1.089534
C15	C18	1.517762
C15	H39	1.091950
C16	C19	1.485391
C16	C17	1.339170
C17	C20	1.490284
C17	C18	1.476795
C19	H42	1.092616
C19	H43	1.087648
C19	H41	1.091195
C20	C21	1.502506
C20	H44	1.095039
C20	H45	1.093690
C21	C22	1.325441
C21	H46	1.085670
C22	H48	1.082489
C22	H47	1.081135

Total SCF energy

	Value	Units
Total Energy	-965.40214309	Eh
Nuclear Repulsion	1838.51143688	Eh
Electronic Energy	-2803.91357997	Eh
One Electron Energy	-4963.30194679	Eh
Two Electron Energy	2159.38836682	Eh
Potential Energy	-1926.45013984	Eh
Kinetic Energy	961.04799675	Eh
Virial Ratio	2.00453062
Dispersion correction	-0.024278487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.44826	-11.88673	0.56153
y	3.78237	-2.51943	1.26294
z	2.26601	-1.46283	0.80318
μ [Debye]			4.06324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40214309	Eh
Final Single Point Energy	-965.42642158
Nuclear Repulsion	1838.51143688	Eh
Dispersion correction	-0.024278487	Eh

Report data

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