Bioresmethrin_CONF90_octanol

Title:	Bioresmethrin_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454652
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_CONF90_octanol
O	-1.765684	2.318268	0.897115
O	-2.204469	1.750391	-1.220793
O	2.561059	2.419924	0.636728
C	-4.057684	-0.415092	0.089697
C	-2.729907	-1.014386	-0.253806
C	-2.792702	0.271255	0.566188
C	-4.886520	0.182643	-1.021211
C	-4.904574	-1.041952	1.172570
C	-2.203684	-2.242466	0.368614
C	-2.249071	1.501440	-0.037647
C	-1.403395	-3.150473	-0.202958
C	-0.958386	-4.362349	0.560946
C	-0.885835	-3.083873	-1.607735
C	-0.948307	3.426969	0.479451
C	0.443978	2.960716	0.243270
C	0.957349	2.226879	-0.877334
C	1.469292	3.041756	1.123975
C	2.240347	1.917893	-0.580371
C	3.258213	1.089943	-1.272423
C	3.559417	-0.185924	-0.517858
C	4.867052	-0.529192	-0.194383
C	2.527876	-1.040877	-0.131340
C	5.143548	-1.701548	0.499235
C	2.800240	-2.209214	0.563901
C	4.110971	-2.544405	0.882212
H	-2.432793	-0.847583	-1.283276
H	-2.589888	0.165775	1.626106
H	-5.482437	1.021718	-0.655077
H	-4.292445	0.534178	-1.861763
H	-5.580747	-0.569028	-1.403958
H	-5.645127	-0.326852	1.536465
H	-5.445117	-1.907779	0.783563
H	-4.324496	-1.371850	2.033835
H	-2.494718	-2.416230	1.400398
H	0.133136	-4.416915	0.611701
H	-1.288230	-5.281289	0.067067
H	-1.342712	-4.374140	1.581483
H	0.204920	-3.158795	-1.618401
H	-1.156637	-2.173540	-2.139219
H	-1.255101	-3.930171	-2.194140
H	-0.983077	4.131842	1.309077
H	-1.376246	3.916533	-0.395690
H	0.436271	1.951993	-1.780329
H	1.560688	3.496884	2.098687
H	4.182140	1.654708	-1.423533
H	2.871855	0.855302	-2.267223
H	5.679664	0.126862	-0.484237
H	1.499694	-0.789854	-0.368803
H	6.168261	-1.951384	0.744169
H	1.986639	-2.859855	0.860632
H	4.323258	-3.455369	1.427296

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	1.332160
O1	C14	1.439363
O2	C10	1.209876
O3	C17	1.347605
O3	C18	1.355072
C4	C6	1.516013
C4	C7	1.509428
C4	C5	1.496710
C4	C8	1.510890
C5	C9	1.473940
C5	H26	1.084393
C5	C6	1.526174
C6	H27	1.084290
C6	C10	1.474282
C7	H30	1.092454
C7	H29	1.087672
C7	H28	1.092345
C8	H33	1.089541
C8	H32	1.092323
C8	H31	1.091882
C9	H34	1.086035
C9	C11	1.338519
C11	C12	1.500075
C11	C13	1.498567
C12	H35	1.094063
C12	H37	1.090569
C12	H36	1.094150
C13	H38	1.093377
C13	H39	1.088354
C13	H40	1.093823
C14	C15	1.487155
C14	H41	1.089190
C14	H42	1.090264
C15	C17	1.354060
C15	C16	1.434510
C16	H43	1.078186
C16	C18	1.352680
C17	H44	1.079610
C18	C19	1.483404
C19	C20	1.512590
C19	H46	1.092683
C19	H45	1.093359
C20	C22	1.394424
C20	C21	1.390100
C21	C23	1.389955
C21	H47	1.083864
C22	C24	1.386562
C22	H48	1.084693
C23	C25	1.386829
C23	H49	1.082796
C24	C25	1.389853
C24	H50	1.083203
C25	H51	1.082607

Solvation input


CPCM Dielectric	-0.02469432Eh
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	-1079.75311934	Eh
Nuclear Repulsion	2163.30311028	Eh
Electronic Energy	-3243.05622962	Eh
One Electron Energy	-5765.76461805	Eh
Two Electron Energy	2522.70838843	Eh
Potential Energy	-2154.59762724	Eh
Kinetic Energy	1074.84450790	Eh
Virial Ratio	2.00456681
Dispersion correction	-0.024643981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.70843	15.74573	0.03731
y	-20.43058	19.98345	-0.44713
z	-1.78304	2.31743	0.53439
μ [Debye]			1.77360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75311934	Eh
Final Single Point Energy	-1079.77776332
CPCM Dielectric	-0.02469432	Eh
Nuclear Repulsion	2163.30311028	Eh
Dispersion correction	-0.024643981	Eh

Report data

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