Bioresmethrin_CONF161_gas

Title:	Bioresmethrin_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454330
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_CONF161_gas
O	-1.656638	2.421334	0.831258
O	-1.892203	1.618033	-1.243231
O	2.643638	2.663387	0.586863
C	-3.732196	-0.504592	0.138703
C	-2.350557	-1.053507	-0.041315
C	-2.535368	0.285315	0.634267
C	-4.507731	-0.054206	-1.074819
C	-4.605219	-1.103552	1.214617
C	-1.823861	-2.202898	0.738739
C	-2.015591	1.488048	-0.051875
C	-2.004754	-3.484547	0.416274
C	-1.406212	-4.590370	1.231671
C	-2.801299	-3.922301	-0.774902
C	-0.896595	3.534889	0.342308
C	0.523512	3.141625	0.138522
C	1.100483	2.471714	-0.986880
C	1.518851	3.228480	1.053004
C	2.382409	2.195924	-0.653645
C	3.435772	1.393683	-1.323321
C	3.569031	0.007526	-0.726894
C	4.816359	-0.508281	-0.400200
C	2.441975	-0.780539	-0.509688
C	4.939847	-1.784926	0.131380
C	2.560631	-2.054056	0.022329
C	3.812036	-2.561027	0.345633
H	-1.972713	-0.972703	-1.057427
H	-2.411922	0.299077	1.711839
H	-5.211406	0.738737	-0.814059
H	-3.869478	0.314922	-1.873162
H	-5.089945	-0.890404	-1.467733
H	-4.039765	-1.390816	2.100167
H	-5.377417	-0.396224	1.521963
H	-5.103548	-2.001167	0.843012
H	-1.231643	-1.969661	1.619284
H	-2.179976	-5.263037	1.609823
H	-0.843660	-4.212280	2.084508
H	-0.730919	-5.202573	0.628461
H	-3.263467	-3.090705	-1.303365
H	-3.594661	-4.612318	-0.477272
H	-2.172016	-4.463702	-1.486022
H	-0.981725	4.291891	1.120999
H	-1.339596	3.933806	-0.570985
H	0.606468	2.208862	-1.907348
H	1.561658	3.652357	2.043655
H	4.399221	1.907997	-1.280532
H	3.175466	1.315427	-2.381876
H	5.702961	0.094546	-0.558252
H	1.459043	-0.390563	-0.746468
H	5.919744	-2.169132	0.383400
H	1.670526	-2.648385	0.186918
H	3.906389	-3.554454	0.764108

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	1.334089
O1	C14	1.434135
O2	C10	1.204761
O3	C17	1.342298
O3	C18	1.351156
C4	C6	1.517213
C4	C7	1.508953
C4	C5	1.497545
C4	C8	1.509474
C5	H26	1.087097
C5	C9	1.485595
C5	C6	1.510963
C6	C10	1.479029
C6	H27	1.084707
C7	H29	1.086726
C7	H28	1.091748
C7	H30	1.092054
C8	H31	1.089246
C8	H33	1.091849
C8	H32	1.091359
C9	H34	1.086499
C9	C11	1.333915
C11	C13	1.498337
C11	C12	1.498656
C12	H35	1.092790
C12	H36	1.089380
C12	H37	1.093012
C13	H38	1.088313
C13	H39	1.092763
C13	H40	1.093071
C14	C15	1.487578
C14	H41	1.089339
C14	H42	1.090637
C15	C17	1.354445
C15	C16	1.431155
C16	H43	1.077220
C16	C18	1.352938
C17	H44	1.078375
C18	C19	1.483789
C19	H46	1.092896
C19	H45	1.092970
C19	C20	1.514897
C20	C21	1.388745
C20	C22	1.392293
C21	H47	1.083718
C21	C23	1.388398
C22	H48	1.083652
C22	C24	1.385268
C23	C25	1.385711
C23	H49	1.082278
C24	H50	1.082868
C24	C25	1.388366
C25	H51	1.082091

Total SCF energy

	Value	Units
Total Energy	-1079.73095306	Eh
Nuclear Repulsion	2158.52391574	Eh
Electronic Energy	-3238.25486881	Eh
One Electron Energy	-5755.41332012	Eh
Two Electron Energy	2517.15845131	Eh
Potential Energy	-2154.64512407	Eh
Kinetic Energy	1074.91417101	Eh
Virial Ratio	2.00448109
Dispersion correction	-0.024904469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.25176	19.07846	-0.17330
y	-22.87328	22.51232	-0.36096
z	0.51885	-0.12992	0.38893
μ [Debye]			1.41883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73095306	Eh
Final Single Point Energy	-1079.75585753
Nuclear Repulsion	2158.52391574	Eh
Dispersion correction	-0.024904469	Eh

Report data

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