Bioresmethrin_CONF271_octanol

Title:	Bioresmethrin_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454519
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_CONF271_octanol
O	-1.160521	1.407660	1.094650
O	-0.912698	-0.778394	1.497096
O	1.861950	0.815980	-1.831481
C	-3.670741	-0.873590	-0.041877
C	-3.895763	-1.053653	1.429177
C	-3.067871	0.114034	0.944985
C	-2.797233	-1.866343	-0.766554
C	-4.799397	-0.343964	-0.892416
C	-5.207731	-0.784196	2.064462
C	-1.618088	0.159722	1.211783
C	-6.045729	-1.709074	2.541429
C	-7.348088	-1.319995	3.173084
C	-5.783213	-3.182857	2.492161
C	0.220785	1.662664	1.345432
C	1.062132	1.480161	0.128208
C	2.290369	2.166378	-0.137693
C	0.855907	0.673540	-0.938847
C	2.731459	1.723872	-1.339272
C	3.947924	2.023205	-2.141002
C	5.032962	0.988846	-1.951877
C	4.942470	-0.260448	-2.561828
C	6.133259	1.261692	-1.145132
C	5.929979	-1.215373	-2.366045
C	7.124887	0.309024	-0.950218
C	7.025379	-0.933675	-1.559629
H	-3.316063	-1.859723	1.868820
H	-3.554130	1.083708	0.963597
H	-2.051568	-2.331519	-0.125456
H	-3.417429	-2.666554	-1.176026
H	-2.277416	-1.397011	-1.605128
H	-5.388297	0.419400	-0.384587
H	-4.414440	0.095733	-1.814564
H	-5.478635	-1.152769	-1.170870
H	-5.503778	0.258547	2.138379
H	-7.483145	-0.238857	3.207561
H	-7.420092	-1.700377	4.195650
H	-8.192736	-1.747209	2.625693
H	-5.732470	-3.604375	3.499667
H	-4.861969	-3.444075	1.974392
H	-6.602549	-3.699410	1.985367
H	0.582189	1.048325	2.173617
H	0.266371	2.701655	1.671853
H	2.774776	2.898133	0.490413
H	0.073264	-0.017457	-1.210886
H	4.318937	3.003501	-1.839538
H	3.681829	2.098844	-3.198760
H	4.097355	-0.489797	-3.200308
H	6.218510	2.230666	-0.666959
H	5.845456	-2.181513	-2.847438
H	7.976499	0.540422	-0.322835
H	7.797494	-1.677541	-1.410030

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	1.426858
O1	C10	1.334330
O2	C10	1.207907
O3	C17	1.352482
O3	C18	1.350031
C4	C6	1.520773
C4	C8	1.509233
C4	C5	1.499019
C4	C7	1.507890
C5	C9	1.482381
C5	C6	1.511072
C5	H26	1.085858
C6	H27	1.084925
C6	C10	1.474835
C7	H30	1.092561
C7	H28	1.087847
C7	H29	1.092084
C8	H32	1.091734
C8	H31	1.089687
C8	H33	1.092276
C9	H34	1.086472
C9	C11	1.336090
C11	C12	1.498836
C11	C13	1.497791
C12	H35	1.090086
C12	H36	1.093397
C12	H37	1.093425
C13	H40	1.093151
C13	H38	1.093307
C13	H39	1.088582
C14	H41	1.092664
C14	H42	1.090014
C14	C15	1.490908
C15	C16	1.431839
C15	C17	1.353430
C16	H43	1.079181
C16	C18	1.354313
C17	H44	1.078894
C18	C19	1.487333
C19	C20	1.510951
C19	H45	1.090647
C19	H46	1.093334
C20	C22	1.391379
C20	C21	1.393185
C21	H47	1.083733
C21	C23	1.387583
C22	H48	1.083895
C22	C24	1.388846
C23	H49	1.082733
C23	C25	1.389087
C24	H50	1.082773
C24	C25	1.387654
C25	H51	1.082533

Solvation input


CPCM Dielectric	-0.02658746Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75257331	Eh
Nuclear Repulsion	2025.31372409	Eh
Electronic Energy	-3105.06629740	Eh
One Electron Energy	-5489.75932727	Eh
Two Electron Energy	2384.69302987	Eh
Potential Energy	-2154.60325827	Eh
Kinetic Energy	1074.85068496	Eh
Virial Ratio	2.00456053
Dispersion correction	-0.022288374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.16232	29.56758	-0.59474
y	-11.03522	11.83198	0.79676
z	5.43861	-5.55964	-0.12102
μ [Debye]			2.54585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75257331	Eh
Final Single Point Energy	-1079.77486169
CPCM Dielectric	-0.02658746	Eh
Nuclear Repulsion	2025.31372409	Eh
Dispersion correction	-0.022288374	Eh

Report data

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