Allethrin_RS_CONF24_gas

Title:	Allethrin_RS_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453663
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_CONF24_gas
O	-0.076788	1.632358	1.256351
O	0.110897	0.616528	-0.723035
O	-4.140282	1.754218	-1.195601
C	3.151447	1.187766	-0.505147
C	2.971474	-0.063636	0.296101
C	2.071667	1.153202	0.553911
C	2.827903	1.223578	-1.978958
C	4.348135	2.043435	-0.155866
C	2.443775	-1.317812	-0.268623
C	0.627350	1.092666	0.254948
C	2.809895	-2.557398	0.071758
C	-1.502112	1.583865	1.205637
C	3.842593	-2.913139	1.098031
C	2.175632	-3.741673	-0.596433
C	-2.179763	2.379437	0.091935
C	-2.077970	0.192433	1.097253
C	-3.115345	0.148518	0.251952
C	-3.279261	1.456889	-0.408146
C	-1.539293	-0.920047	1.920023
C	-4.012848	-1.005308	-0.042589
C	-3.432987	-2.054689	-0.947476
C	-2.221503	-2.051672	-1.485176
H	3.700535	-0.195886	1.087638
H	2.295643	1.694537	1.465550
H	2.631426	2.248776	-2.297264
H	3.688329	0.862486	-2.544686
H	1.968082	0.625596	-2.260794
H	4.584869	2.005152	0.908428
H	5.230754	1.707467	-0.702879
H	4.171191	3.087929	-0.418773
H	1.684090	-1.223874	-1.034011
H	-1.780827	1.991850	2.181485
H	4.299066	-2.054309	1.584595
H	4.646619	-3.496968	0.642953
H	3.408703	-3.542923	1.878546
H	1.415379	-3.446262	-1.318592
H	1.701316	-4.399095	0.136750
H	2.920542	-4.346428	-1.120069
H	-1.505136	2.610271	-0.732304
H	-2.601686	3.323429	0.438890
H	-0.586152	-1.272389	1.518032
H	-1.354939	-0.604320	2.948345
H	-2.213806	-1.773863	1.932472
H	-4.934061	-0.625788	-0.494756
H	-4.323531	-1.484696	0.892592
H	-4.103318	-2.880885	-1.164459
H	-1.905170	-2.858713	-2.132219
H	-1.511814	-1.252674	-1.316937

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	1.337866
O1	C12	1.427050
O2	C10	1.204110
O3	C18	1.204096
C4	C5	1.496795
C4	C6	1.512853
C4	C8	1.512028
C4	C7	1.509332
C5	C6	1.535192
C5	H23	1.084228
C5	C9	1.473206
C6	H24	1.083649
C6	C10	1.476176
C7	H26	1.091223
C7	H25	1.091308
C7	H27	1.084576
C8	H30	1.091511
C8	H28	1.090977
C8	H29	1.091382
C9	C11	1.336591
C9	H31	1.082481
C11	C14	1.500425
C11	C13	1.498751
C12	H32	1.093807
C12	C16	1.509782
C12	C15	1.527245
C13	H33	1.087521
C13	H34	1.092891
C13	H35	1.092745
C14	H36	1.089388
C14	H37	1.093040
C14	H38	1.093076
C15	H39	1.089851
C15	C18	1.519892
C15	H40	1.090650
C16	C17	1.338884
C16	C19	1.484835
C17	C18	1.474596
C17	C20	1.491167
C19	H42	1.091383
C19	H41	1.092803
C19	H43	1.088175
C20	H45	1.095856
C20	C21	1.502085
C20	H44	1.094132
C21	C22	1.325452
C21	H46	1.085829
C22	H48	1.081832
C22	H47	1.081687

Total SCF energy

	Value	Units
Total Energy	-965.40115137	Eh
Nuclear Repulsion	1879.41107560	Eh
Electronic Energy	-2844.81222697	Eh
One Electron Energy	-5045.20377815	Eh
Two Electron Energy	2200.39155119	Eh
Potential Energy	-1926.43931055	Eh
Kinetic Energy	961.03815918	Eh
Virial Ratio	2.00453987
Dispersion correction	-0.025167658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.89600	-18.46533	1.43068
y	-14.18429	13.75170	-0.43259
z	0.47390	0.96654	1.44044
μ [Debye]			5.27620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40115137	Eh
Final Single Point Energy	-965.42631903
Nuclear Repulsion	1879.4110756	Eh
Dispersion correction	-0.025167658	Eh

Report data

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