Bioresmethrin_CONF125_gas

Title:	Bioresmethrin_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454316
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_CONF125_gas
O	-0.895778	1.041344	1.582453
O	-1.159380	-1.180756	1.583015
O	2.476827	-0.577146	-0.777199
C	-3.667047	-0.442715	-0.164508
C	-4.088536	-0.773334	1.236436
C	-2.993924	0.244445	1.009581
C	-2.939725	-1.494495	-0.965031
C	-4.563292	0.426454	-1.013442
C	-5.382837	-0.337548	1.800379
C	-1.607196	-0.075788	1.413162
C	-6.342527	-1.126820	2.287737
C	-7.607916	-0.545840	2.844727
C	-6.271022	-2.623468	2.327512
C	0.485695	0.886976	1.920987
C	1.320414	0.560701	0.734144
C	1.823927	1.467172	-0.252684
C	1.751981	-0.663636	0.351109
C	2.520430	0.721623	-1.141710
C	3.300164	1.064115	-2.360147
C	4.777370	0.794638	-2.201010
C	5.597274	1.719043	-1.562440
C	5.338238	-0.388998	-2.664303
C	6.950753	1.470888	-1.398615
C	6.692282	-0.642635	-2.500067
C	7.502962	0.287864	-1.868664
H	-3.717682	-1.728978	1.591807
H	-3.266213	1.286071	1.143300
H	-2.326618	-2.147949	-0.349806
H	-3.664803	-2.115970	-1.494316
H	-2.291706	-1.034558	-1.713786
H	-5.350746	-0.174228	-1.472003
H	-5.048189	1.219365	-0.445634
H	-3.991121	0.896672	-1.814980
H	-5.560025	0.734267	1.819463
H	-8.481856	-0.909536	2.298134
H	-7.614779	0.542767	2.800882
H	-7.749420	-0.839403	3.888107
H	-7.096714	-3.059486	1.759605
H	-6.372785	-2.989691	3.352180
H	-5.346861	-3.026560	1.919675
H	0.605563	0.132934	2.700309
H	0.775621	1.850851	2.338270
H	1.684559	2.536110	-0.286590
H	1.604866	-1.646666	0.766758
H	3.132456	2.120751	-2.576936
H	2.914063	0.508800	-3.220065
H	5.171278	2.642637	-1.187963
H	4.710481	-1.120579	-3.158509
H	7.576405	2.202872	-0.904717
H	7.114038	-1.569017	-2.867645
H	8.560026	0.093534	-1.743969

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	1.430700
O1	C10	1.335200
O2	C10	1.204302
O3	C18	1.349656
O3	C17	1.343861
C4	C5	1.499869
C4	C6	1.517817
C4	C8	1.509768
C4	C7	1.508667
C5	C9	1.477551
C5	C6	1.511791
C5	H26	1.084932
C6	H27	1.084899
C6	C10	1.479338
C7	H30	1.091835
C7	H28	1.086924
C7	H29	1.091839
C8	H33	1.091306
C8	H32	1.089146
C8	H31	1.091412
C9	H34	1.086530
C9	C11	1.334718
C11	C13	1.498883
C11	C12	1.499662
C12	H36	1.089511
C12	H37	1.093089
C12	H35	1.093074
C13	H40	1.087606
C13	H39	1.092895
C13	H38	1.092885
C14	H42	1.089604
C14	C15	1.487215
C14	H41	1.091004
C15	C17	1.353502
C15	C16	1.431448
C16	C18	1.353265
C16	H43	1.078518
C17	H44	1.077383
C18	C19	1.486565
C19	H45	1.091606
C19	C20	1.509993
C19	H46	1.094033
C20	C21	1.390877
C20	C22	1.389319
C21	H47	1.083850
C21	C23	1.385758
C22	C24	1.387350
C22	H48	1.083296
C23	H49	1.082209
C23	C25	1.387597
C24	C25	1.386254
C24	H50	1.082209
C25	H51	1.081988

Total SCF energy

	Value	Units
Total Energy	-1079.73326758	Eh
Nuclear Repulsion	2029.38500880	Eh
Electronic Energy	-3109.11827639	Eh
One Electron Energy	-5497.17810441	Eh
Two Electron Energy	2388.05982802	Eh
Potential Energy	-2154.64348986	Eh
Kinetic Energy	1074.91022228	Eh
Virial Ratio	2.00448693
Dispersion correction	-0.021804364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.18303	31.88582	-0.29721
y	-4.48318	5.01515	0.53196
z	1.87431	-2.07910	-0.20480
μ [Debye]			1.63400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73326758	Eh
Final Single Point Energy	-1079.75507195
Nuclear Repulsion	2029.3850088	Eh
Dispersion correction	-0.021804364	Eh

Report data

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