Bioallethrin_S_CONF241_gas

Title:	Bioallethrin_S_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454128
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF241_gas
O	-0.175061	-0.399175	-0.872169
O	0.151422	0.502178	-2.897372
O	-3.663744	-2.444163	1.156924
C	2.193461	1.434089	-0.087095
C	2.573701	-0.018173	-0.111591
C	1.909683	0.597804	-1.321717
C	1.081249	1.873087	0.834756
C	3.272275	2.479946	-0.238433
C	3.976108	-0.476028	-0.206187
C	0.552920	0.241884	-1.794373
C	4.615995	-1.243798	0.678366
C	-1.515400	-0.786676	-1.184610
C	6.036977	-1.665516	0.452126
C	4.010451	-1.754260	1.950699
C	-1.859485	-2.064030	-0.428423
C	-2.492130	0.246692	-0.674230
C	-3.359026	-0.273986	0.204556
C	-3.058608	-1.699671	0.428842
C	-2.430396	1.653346	-1.146413
C	-4.454644	0.425168	0.944183
C	-3.920886	1.095657	2.175640
C	-3.956567	2.401510	2.401446
H	1.921389	-0.650666	0.479233
H	2.559589	0.818254	-2.161835
H	0.554470	2.739568	0.427754
H	0.347879	1.094399	1.031098
H	1.502709	2.174608	1.795454
H	3.754975	2.671597	0.721455
H	4.050376	2.185506	-0.941132
H	2.846289	3.420135	-0.592874
H	4.526006	-0.159784	-1.087987
H	-1.614679	-0.904345	-2.266430
H	6.683827	-1.318729	1.261961
H	6.123404	-2.754896	0.431385
H	6.437104	-1.281261	-0.485324
H	3.977950	-2.846730	1.954943
H	4.621208	-1.460363	2.807785
H	3.001944	-1.389205	2.131432
H	-1.033904	-2.396413	0.202927
H	-2.108337	-2.894377	-1.090654
H	-3.318433	2.215229	-0.864001
H	-2.309094	1.702114	-2.228469
H	-1.571628	2.167611	-0.708736
H	-4.946487	1.159337	0.302511
H	-5.210489	-0.311998	1.227894
H	-3.469591	0.437737	2.911715
H	-3.549504	2.831187	3.306337
H	-4.398800	3.092452	1.693659

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	1.338422
O1	C12	1.429785
O2	C10	1.202315
O3	C18	1.204393
C4	C5	1.501415
C4	C7	1.509816
C4	C6	1.517957
C4	C8	1.510152
C5	C6	1.511540
C5	C9	1.478284
C5	H23	1.083804
C6	C10	1.480165
C6	H24	1.084792
C7	H27	1.091551
C7	H25	1.092674
C7	H26	1.087537
C8	H30	1.091351
C8	H29	1.089000
C8	H28	1.091382
C9	H31	1.086264
C9	C11	1.334676
C11	C14	1.498695
C11	C13	1.499407
C12	H32	1.092720
C12	C15	1.523761
C12	C16	1.510741
C13	H35	1.089296
C13	H34	1.093000
C13	H33	1.092936
C14	H37	1.092701
C14	H38	1.087665
C14	H36	1.092962
C15	H39	1.091176
C15	H40	1.090850
C15	C18	1.518406
C16	C17	1.339731
C16	C19	1.485074
C17	C18	1.474155
C17	C20	1.495407
C19	H42	1.089926
C19	H41	1.088154
C19	H43	1.092480
C20	H45	1.093255
C20	H44	1.092088
C20	C21	1.500313
C21	H46	1.085510
C21	C22	1.325712
C22	H48	1.083482
C22	H47	1.081273

Total SCF energy

	Value	Units
Total Energy	-965.40350322	Eh
Nuclear Repulsion	1824.96244720	Eh
Electronic Energy	-2790.36595042	Eh
One Electron Energy	-4935.68914097	Eh
Two Electron Energy	2145.32319055	Eh
Potential Energy	-1926.44954970	Eh
Kinetic Energy	961.04604647	Eh
Virial Ratio	2.00453408
Dispersion correction	-0.023851579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.23213	-17.30191	0.93022
y	9.45700	-8.71678	0.74022
z	9.33624	-9.14012	0.19612
μ [Debye]			3.06251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40350322	Eh
Final Single Point Energy	-965.4273548
Nuclear Repulsion	1824.9624472	Eh
Dispersion correction	-0.023851579	Eh

Report data

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