Allethrin_CONF246_gas

Title:	Allethrin_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453267
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_CONF246_gas
O	0.178599	0.189246	0.946468
O	-0.221466	-1.184344	2.671225
O	4.077382	2.431707	-0.118182
C	-2.895048	0.633318	1.125090
C	-2.486780	-0.134892	-0.098434
C	-2.020720	-0.601818	1.256937
C	-2.321839	2.011701	1.349103
C	-4.310267	0.489827	1.629517
C	-3.440241	-0.979463	-0.862391
C	-0.612993	-0.573833	1.712578
C	-4.146250	-0.575577	-1.919235
C	1.548530	0.350211	1.315251
C	-5.058354	-1.512638	-2.650806
C	-4.090341	0.819040	-2.463671
C	2.021949	1.762416	0.995590
C	2.441463	-0.551570	0.497351
C	3.451696	0.126133	-0.065162
C	3.310434	1.565510	0.216946
C	2.176648	-2.009927	0.418294
C	4.575057	-0.399643	-0.901201
C	4.174476	-0.531655	-2.340679
C	4.199071	-1.664529	-3.028593
H	-1.722941	0.352124	-0.697131
H	-2.538030	-1.463112	1.666706
H	-2.998902	2.762277	0.936918
H	-2.210795	2.222727	2.414519
H	-1.353011	2.152855	0.876339
H	-4.978250	1.162093	1.087680
H	-4.696362	-0.520518	1.503205
H	-4.369157	0.741731	2.689549
H	-3.551348	-2.009332	-0.535188
H	1.665571	0.114449	2.376302
H	-6.085988	-1.141021	-2.651811
H	-4.762166	-1.610620	-3.698267
H	-5.061437	-2.508835	-2.210280
H	-3.717624	0.822380	-3.491110
H	-5.090104	1.258756	-2.497144
H	-3.457924	1.480769	-1.874785
H	2.187333	2.379769	1.878754
H	1.300186	2.286103	0.364932
H	2.979768	-2.542734	-0.086089
H	1.258075	-2.199653	-0.141421
H	2.034761	-2.437591	1.411532
H	5.414990	0.296432	-0.823371
H	4.922684	-1.362478	-0.520828
H	3.841763	0.381715	-2.823559
H	3.898127	-1.704616	-4.066298
H	4.526796	-2.596104	-2.582872

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	1.340087
O1	C12	1.427803
O2	C10	1.202090
O3	C18	1.204499
C4	C8	1.509265
C4	C7	1.509533
C4	C5	1.501280
C4	C6	1.519011
C5	H23	1.085851
C5	C6	1.507403
C5	C9	1.485267
C6	C10	1.479894
C6	H24	1.085057
C7	H25	1.091639
C7	H26	1.091776
C7	H27	1.087225
C8	H28	1.091664
C8	H30	1.091142
C8	H29	1.088954
C9	C11	1.333601
C9	H31	1.086295
C11	C13	1.498404
C11	C14	1.498163
C12	H32	1.093212
C12	C15	1.523362
C12	C16	1.509801
C13	H34	1.092933
C13	H33	1.092763
C13	H35	1.089257
C14	H36	1.092959
C14	H37	1.092702
C14	H38	1.088404
C15	H40	1.092209
C15	H39	1.090163
C15	C18	1.518306
C16	C19	1.484312
C16	C17	1.340251
C17	C20	1.495775
C17	C18	1.473549
C19	H42	1.092270
C19	H41	1.087790
C19	H43	1.090665
C20	H44	1.093648
C20	H45	1.092053
C20	C21	1.499996
C21	C22	1.325607
C21	H46	1.085410
C22	H48	1.083468
C22	H47	1.081206

Total SCF energy

	Value	Units
Total Energy	-965.40326312	Eh
Nuclear Repulsion	1808.17682221	Eh
Electronic Energy	-2773.58008533	Eh
One Electron Energy	-4902.15906740	Eh
Two Electron Energy	2128.57898207	Eh
Potential Energy	-1926.44708140	Eh
Kinetic Energy	961.04381828	Eh
Virial Ratio	2.00453616
Dispersion correction	-0.023489191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.10636	19.84751	-1.25885
y	-3.26579	2.80105	-0.46474
z	-10.61816	10.18331	-0.43485
μ [Debye]			3.58546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40326312	Eh
Final Single Point Energy	-965.42675231
Nuclear Repulsion	1808.17682221	Eh
Dispersion correction	-0.023489191	Eh

Report data

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