Bioresmethrin_CONF658_gas

Title:	Bioresmethrin_CONF658_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454422
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_CONF658_gas
O	-0.880386	0.590210	1.531232
O	-2.136991	2.345286	0.944438
O	1.637831	2.909452	-1.229184
C	-2.886188	-0.757919	-0.517673
C	-2.912040	-1.316864	0.869181
C	-3.035212	0.174694	0.670432
C	-1.594120	-0.789940	-1.297942
C	-4.111605	-0.903595	-1.387750
C	-4.069249	-2.102928	1.372590
C	-1.991149	1.155826	1.048239
C	-4.589022	-2.013997	2.597634
C	-5.752379	-2.861985	3.014880
C	-4.067116	-1.082566	3.648927
C	0.220762	1.459915	1.815456
C	0.967590	1.823028	0.582191
C	1.975037	1.050430	-0.079899
C	0.807484	2.935472	-0.171610
C	2.344076	1.758974	-1.172386
C	3.328695	1.511738	-2.262228
C	4.090110	0.235450	-2.032542
C	5.294687	0.245050	-1.338325
C	3.586093	-0.981181	-2.479470
C	5.985628	-0.933428	-1.100104
C	4.272933	-2.162408	-2.242680
C	5.475966	-2.141422	-1.552432
H	-1.944482	-1.646217	1.238025
H	-4.028990	0.594256	0.782598
H	-1.523698	-1.722619	-1.861296
H	-1.552342	0.032619	-2.014280
H	-0.711457	-0.721588	-0.665515
H	-4.096538	-1.855535	-1.923095
H	-5.036244	-0.861998	-0.812172
H	-4.148507	-0.106715	-2.132218
H	-4.499866	-2.824247	0.683178
H	-5.491367	-3.498919	3.863579
H	-6.101379	-3.504697	2.207794
H	-6.592281	-2.242088	3.338591
H	-4.833310	-0.362056	3.946355
H	-3.188617	-0.527720	3.328391
H	-3.798802	-1.637441	4.551174
H	0.854487	0.889462	2.493624
H	-0.125305	2.349678	2.342521
H	2.374045	0.096202	0.224648
H	0.153168	3.786646	-0.080334
H	4.023312	2.354613	-2.329664
H	2.811015	1.471120	-3.226026
H	5.695943	1.185477	-0.979691
H	2.646072	-1.003940	-3.018108
H	6.923750	-0.907932	-0.561294
H	3.868994	-3.100588	-2.600077
H	6.014668	-3.061900	-1.370046

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	1.431676
O1	C10	1.336786
O2	C10	1.202855
O3	C17	1.344848
O3	C18	1.351150
C4	C6	1.517751
C4	C7	1.509730
C4	C8	1.509935
C4	C5	1.495477
C5	H26	1.086595
C5	C9	1.486758
C5	C6	1.509774
C6	C10	1.481697
C6	H27	1.084531
C7	H29	1.091553
C7	H28	1.091887
C7	H30	1.087994
C8	H32	1.089944
C8	H33	1.091152
C8	H31	1.092250
C9	H34	1.086748
C9	C11	1.333719
C11	C13	1.498388
C11	C12	1.498859
C12	H36	1.089159
C12	H35	1.092750
C12	H37	1.092930
C13	H39	1.087363
C13	H38	1.093001
C13	H40	1.092670
C14	H41	1.089466
C14	C15	1.486790
C14	H42	1.090522
C15	C17	1.353285
C15	C16	1.431859
C16	C18	1.353422
C16	H43	1.078196
C17	H44	1.077478
C18	C19	1.489415
C19	H45	1.094294
C19	H46	1.094783
C19	C20	1.503802
C20	C22	1.390672
C20	C21	1.390336
C21	C23	1.386708
C21	H47	1.083526
C22	H48	1.083646
C22	C24	1.386765
C23	H49	1.082146
C23	C25	1.386941
C24	C25	1.387145
C24	H50	1.082165
C25	H51	1.082009

Total SCF energy

	Value	Units
Total Energy	-1079.73012979	Eh
Nuclear Repulsion	2108.34632738	Eh
Electronic Energy	-3188.07645717	Eh
One Electron Energy	-5654.89685924	Eh
Two Electron Energy	2466.82040207	Eh
Potential Energy	-2154.64065567	Eh
Kinetic Energy	1074.91052588	Eh
Virial Ratio	2.00448373
Dispersion correction	-0.024351165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.62920	21.00614	0.37694
y	-16.28558	15.40898	-0.87660
z	5.02265	-4.94954	0.07311
μ [Debye]			2.43251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73012979	Eh
Final Single Point Energy	-1079.75448096
Nuclear Repulsion	2108.34632738	Eh
Dispersion correction	-0.024351165	Eh

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