Bioresmethrin_CONF308_octanol

Title:	Bioresmethrin_CONF308_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454533
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_CONF308_octanol
O	-1.317807	2.017051	0.947534
O	-2.172426	1.429208	-1.032791
O	2.104292	2.244797	-1.823892
C	-4.015462	-0.272709	0.923243
C	-3.081650	-1.144282	0.135298
C	-2.529431	0.044223	0.886447
C	-4.999183	0.590937	0.174402
C	-4.550362	-0.774634	2.241048
C	-2.716821	-2.510113	0.572942
C	-2.007824	1.209504	0.144385
C	-2.984426	-3.643021	-0.084157
C	-2.550762	-4.970163	0.462305
C	-3.726455	-3.714425	-1.383620
C	-0.683014	3.166633	0.362304
C	0.600726	2.801055	-0.292967
C	1.861296	2.577436	0.347836
C	0.816728	2.580533	-1.611368
C	2.739375	2.243752	-0.627087
C	4.177180	1.860435	-0.604877
C	4.388087	0.392536	-0.311646
C	5.036399	-0.007409	0.852178
C	3.930071	-0.585661	-1.192816
C	5.225231	-1.354924	1.133949
C	4.114864	-1.931357	-0.912740
C	4.763639	-2.321269	0.252734
H	-3.145423	-0.998046	-0.938077
H	-2.001237	-0.170196	1.809940
H	-4.646061	0.888844	-0.810651
H	-5.933565	0.043927	0.031649
H	-5.234438	1.497549	0.736461
H	-4.857576	0.059529	2.875129
H	-5.426359	-1.406675	2.080167
H	-3.819685	-1.359651	2.799200
H	-2.184029	-2.586942	1.516702
H	-1.900631	-5.493381	-0.244425
H	-3.409304	-5.625299	0.633058
H	-2.010492	-4.872081	1.404033
H	-4.619781	-4.335714	-1.277305
H	-3.114547	-4.189025	-2.155601
H	-4.046770	-2.745187	-1.761344
H	-0.508175	3.838625	1.201503
H	-1.358860	3.667827	-0.331745
H	2.080386	2.659811	1.401409
H	0.179464	2.635127	-2.479969
H	4.683389	2.456971	0.155336
H	4.637734	2.121219	-1.561282
H	5.398607	0.741404	1.546999
H	3.426090	-0.296797	-2.107836
H	5.733127	-1.647156	2.044454
H	3.753237	-2.678917	-1.607400
H	4.908780	-3.371776	0.470317

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	1.437705
O1	C10	1.331655
O2	C10	1.208763
O3	C18	1.354870
O3	C17	1.347481
C4	C5	1.500834
C4	C6	1.519897
C4	C8	1.508197
C4	C7	1.508096
C5	H26	1.085166
C5	C6	1.510535
C5	C9	1.479908
C6	H27	1.085267
C6	C10	1.476689
C7	H30	1.092337
C7	H28	1.088013
C7	H29	1.092093
C8	H31	1.091910
C8	H33	1.089802
C8	H32	1.092121
C9	H34	1.086487
C9	C11	1.336739
C11	C12	1.499330
C11	C13	1.498102
C12	H35	1.093570
C12	H36	1.093368
C12	H37	1.090121
C13	H39	1.093449
C13	H40	1.088439
C13	H38	1.093313
C14	C15	1.486948
C14	H41	1.089218
C14	H42	1.090719
C15	C16	1.431667
C15	C17	1.354056
C16	H43	1.079260
C16	C18	1.353825
C17	H44	1.078681
C18	C19	1.488190
C19	C20	1.511686
C19	H46	1.093082
C19	H45	1.090883
C20	C22	1.393954
C20	C21	1.390953
C21	C23	1.389550
C21	H47	1.083832
C22	C24	1.386899
C22	H48	1.083836
C23	C25	1.386878
C23	H49	1.082764
C24	C25	1.389701
C24	H50	1.082669
C25	H51	1.082577

Solvation input


CPCM Dielectric	-0.02500864Eh
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	-1079.75376980	Eh
Nuclear Repulsion	2079.01848793	Eh
Electronic Energy	-3158.77225773	Eh
One Electron Energy	-5597.54080073	Eh
Two Electron Energy	2438.76854300	Eh
Potential Energy	-2154.61132770	Eh
Kinetic Energy	1074.85755790	Eh
Virial Ratio	2.00455522
Dispersion correction	-0.021933059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.98630	22.07702	0.09072
y	-19.80920	19.66296	-0.14624
z	5.60398	-4.59116	1.01282
μ [Debye]			2.61128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7537698	Eh
Final Single Point Energy	-1079.77570286
CPCM Dielectric	-0.02500864	Eh
Nuclear Repulsion	2079.01848793	Eh
Dispersion correction	-0.021933059	Eh

Report data

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