Allethrin_CONF13_gas

Title:	Allethrin_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453245
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_CONF13_gas
O	0.383802	0.755502	-0.265525
O	-0.531284	0.040819	1.652985
O	4.721688	2.187304	-1.004929
C	-2.684454	-1.073330	-0.352658
C	-3.200748	0.128918	0.375286
C	-1.867723	0.211288	-0.321740
C	-2.246985	-2.281382	0.439178
C	-3.293893	-1.424099	-1.687853
C	-4.340713	0.940504	-0.125793
C	-0.633994	0.315519	0.485863
C	-5.626656	0.626873	0.037368
C	1.664200	0.928697	0.343177
C	-6.719822	1.516921	-0.471459
C	-6.083111	-0.615387	0.739701
C	2.395820	2.099832	-0.298389
C	2.551692	-0.267779	0.093966
C	3.727902	0.087795	-0.440301
C	3.768108	1.548126	-0.639776
C	2.111378	-1.630956	0.484291
C	4.906697	-0.779436	-0.753501
C	5.764435	-0.984062	0.459828
C	6.044056	-2.162604	0.998929
H	-3.117031	0.065419	1.457513
H	-1.837744	0.750582	-1.262664
H	-3.093428	-2.958861	0.569588
H	-1.468452	-2.835938	-0.089924
H	-1.868716	-2.029847	1.426950
H	-3.576954	-0.542706	-2.261310
H	-2.595652	-2.009090	-2.288945
H	-4.196020	-2.023252	-1.548358
H	-4.095766	1.864475	-0.642444
H	1.537689	1.071848	1.419790
H	-6.328189	2.398861	-0.977008
H	-7.365328	0.984259	-1.174730
H	-7.362574	1.856028	0.344923
H	-5.258216	-1.248344	1.061382
H	-6.677158	-0.365884	1.622991
H	-6.730957	-1.211555	0.091630
H	2.470620	2.976223	0.345330
H	1.898868	2.413444	-1.218991
H	2.904341	-2.365857	0.366422
H	1.258007	-1.952819	-0.117411
H	1.781991	-1.644414	1.524035
H	4.583365	-1.743202	-1.152172
H	5.496467	-0.292435	-1.534818
H	6.165523	-0.081207	0.909544
H	6.666915	-2.248369	1.878685
H	5.667624	-3.088329	0.579962

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	1.339432
O1	C12	1.428262
O2	C10	1.203405
O3	C18	1.204658
C4	C8	1.509040
C4	C7	1.509229
C4	C6	1.522580
C4	C5	1.497285
C5	C6	1.506514
C5	C9	1.486362
C5	H23	1.087316
C6	C10	1.478233
C6	H24	1.084931
C7	H25	1.091994
C7	H27	1.087222
C7	H26	1.092518
C8	H28	1.088958
C8	H30	1.091914
C8	H29	1.091360
C9	C11	1.333655
C9	H31	1.086577
C11	C13	1.498700
C11	C14	1.498277
C12	C16	1.510398
C12	H32	1.093432
C12	C15	1.522640
C13	H33	1.089392
C13	H34	1.093159
C13	H35	1.092979
C14	H37	1.093318
C14	H38	1.093214
C14	H36	1.088377
C15	H40	1.092164
C15	C18	1.517926
C15	H39	1.089968
C16	C17	1.339904
C16	C19	1.484750
C17	C18	1.474440
C17	C20	1.496577
C19	H43	1.090754
C19	H42	1.092650
C19	H41	1.087549
C20	C21	1.499918
C20	H44	1.091937
C20	H45	1.093369
C21	C22	1.325813
C21	H46	1.085478
C22	H48	1.083606
C22	H47	1.081332

Total SCF energy

	Value	Units
Total Energy	-965.40603460	Eh
Nuclear Repulsion	1776.90149946	Eh
Electronic Energy	-2742.30753405	Eh
One Electron Energy	-4839.75054895	Eh
Two Electron Energy	2097.44301490	Eh
Potential Energy	-1926.44129530	Eh
Kinetic Energy	961.03526070	Eh
Virial Ratio	2.00454798
Dispersion correction	-0.023341978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.73165	22.27279	-1.45887
y	-13.29916	12.42668	-0.87248
z	-0.44769	0.28475	-0.16294
μ [Debye]			4.34050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4060346	Eh
Final Single Point Energy	-965.42937658
Nuclear Repulsion	1776.90149946	Eh
Dispersion correction	-0.023341978	Eh

Report data

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