Bioresmethrin_CONF174_gas

Title:	Bioresmethrin_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454335
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF174_gas
O	-1.471077	1.745372	0.263040
O	-2.121364	0.232306	-1.251233
O	2.247265	-0.035682	-1.368987
C	-4.589825	-0.033775	0.658410
C	-3.634833	-1.158513	0.914436
C	-3.121835	0.258850	0.922647
C	-5.178597	0.124575	-0.721842
C	-5.540616	0.367463	1.759967
C	-3.650214	-1.940644	2.177870
C	-2.206660	0.709490	-0.149112
C	-4.473604	-2.959219	2.428075
C	-4.417447	-3.712568	3.722151
C	-5.505310	-3.435647	1.451591
C	-0.506532	2.264260	-0.657559
C	0.727746	1.436441	-0.707685
C	1.806140	1.419213	0.233572
C	1.058853	0.524541	-1.650997
C	2.699129	0.509123	-0.219790
C	4.021597	0.047382	0.279138
C	5.162846	0.461376	-0.618578
C	5.537159	-0.328659	-1.699661
C	5.842742	1.652950	-0.394296
C	6.569788	0.063158	-2.537951
C	6.877965	2.046816	-1.228328
C	7.244808	1.251758	-2.303843
H	-3.352050	-1.715211	0.024419
H	-2.914248	0.691117	1.895842
H	-4.512070	-0.218384	-1.508822
H	-6.103728	-0.451896	-0.790088
H	-5.429546	1.167860	-0.923858
H	-6.426009	-0.271569	1.752426
H	-5.092275	0.286728	2.749264
H	-5.872744	1.398117	1.623380
H	-2.926079	-1.662277	2.938225
H	-3.648637	-3.323889	4.388928
H	-4.210466	-4.772270	3.553551
H	-5.375015	-3.662272	4.246687
H	-5.544638	-2.829821	0.548436
H	-6.500092	-3.428823	1.904059
H	-5.309012	-4.468789	1.153472
H	-0.282433	3.263267	-0.284431
H	-0.944492	2.366661	-1.651557
H	1.899707	2.013709	1.128397
H	0.548561	0.176536	-2.533797
H	4.016033	-1.040812	0.392411
H	4.163838	0.459431	1.279506
H	5.016763	-1.259724	-1.888236
H	5.559581	2.281087	0.442296
H	6.849823	-0.563606	-3.374561
H	7.400574	2.974883	-1.036474
H	8.053496	1.556096	-2.955112

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	C14	1.430767
O1	C10	1.335666
O2	C10	1.204014
O3	C18	1.349684
O3	C17	1.343764
C4	C5	1.497529
C4	C6	1.520015
C4	C7	1.508914
C4	C8	1.509445
C5	C6	1.507366
C5	H26	1.087202
C5	C9	1.486012
C6	H27	1.084922
C6	C10	1.479625
C7	H30	1.091893
C7	H29	1.092174
C7	H28	1.086838
C8	H32	1.089145
C8	H33	1.091427
C8	H31	1.091943
C9	C11	1.333442
C9	H34	1.086278
C11	C12	1.498440
C11	C13	1.498306
C12	H36	1.092811
C12	H37	1.092979
C12	H35	1.089372
C13	H40	1.093065
C13	H39	1.092870
C13	H38	1.088237
C14	H42	1.091021
C14	C15	1.487024
C14	H41	1.089706
C15	C16	1.431501
C15	C17	1.353156
C16	H43	1.078375
C16	C18	1.353230
C17	H44	1.077423
C18	C19	1.486962
C19	C20	1.509879
C19	H46	1.091216
C19	H45	1.094088
C20	C21	1.390326
C20	C22	1.390111
C21	C23	1.386569
C21	H47	1.083169
C22	H48	1.083800
C22	C24	1.386516
C23	C25	1.386805
C23	H49	1.082206
C24	C25	1.386875
C24	H50	1.082237
C25	H51	1.082012

Total SCF energy

	Value	Units
Total Energy	-1079.73222043	Eh
Nuclear Repulsion	2029.87516479	Eh
Electronic Energy	-3109.60738522	Eh
One Electron Energy	-5498.22427037	Eh
Two Electron Energy	2388.61688515	Eh
Potential Energy	-2154.64888955	Eh
Kinetic Energy	1074.91666913	Eh
Virial Ratio	2.00447993
Dispersion correction	-0.022451061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.33333	29.16078	-0.17255
y	-11.38895	11.51180	0.12285
z	12.56454	-11.89757	0.66697
μ [Debye]			1.77873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73222043	Eh
Final Single Point Energy	-1079.75467149
Nuclear Repulsion	2029.87516479	Eh
Dispersion correction	-0.022451061	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License