Bioresmethrin_CONF230_octanol

Title:	Bioresmethrin_CONF230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454502
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_CONF230_octanol
O	-1.793296	2.262865	0.231380
O	-1.510587	0.859040	-1.487491
O	2.459231	3.001121	1.202869
C	-3.971224	-0.632694	-0.265778
C	-2.715867	-1.272046	0.229736
C	-2.899544	0.239150	0.360405
C	-4.225993	-0.600125	-1.753282
C	-5.245028	-0.756206	0.537139
C	-2.645373	-2.117741	1.437591
C	-2.009231	1.119445	-0.416245
C	-1.599526	-2.871186	1.794007
C	-1.653055	-3.734166	3.017724
C	-0.313442	-2.944078	1.023244
C	-0.856752	3.203835	-0.320283
C	0.532583	2.890797	0.107186
C	1.384192	1.822829	-0.332752
C	1.244923	3.564932	1.039142
C	2.536678	1.937805	0.367705
C	3.801990	1.153601	0.383109
C	3.684462	-0.079132	-0.470679
C	4.080007	-0.062104	-1.804119
C	3.135143	-1.246874	0.051768
C	3.933008	-1.190450	-2.600434
C	2.988632	-2.376819	-0.740191
C	3.387286	-2.350842	-2.070324
H	-2.025501	-1.545484	-0.561444
H	-3.133230	0.602657	1.354544
H	-3.316756	-0.635053	-2.347665
H	-4.832969	-1.462493	-2.035668
H	-4.780874	0.296311	-2.036895
H	-5.950139	0.024603	0.245429
H	-5.726121	-1.719384	0.354133
H	-5.087455	-0.661426	1.611150
H	-3.520455	-2.133380	2.080024
H	-0.880923	-3.445378	3.735999
H	-1.463304	-4.781800	2.767324
H	-2.618547	-3.679966	3.520908
H	-0.282490	-3.837302	0.394717
H	0.535125	-3.015840	1.705606
H	-0.145997	-2.081682	0.380590
H	-1.164299	4.171623	0.074509
H	-0.948679	3.242543	-1.406298
H	1.161856	1.073567	-1.074325
H	1.024234	4.432677	1.641899
H	4.044194	0.874722	1.413057
H	4.629333	1.778061	0.031695
H	4.507282	0.840856	-2.224668
H	2.819789	-1.272300	1.088556
H	4.247122	-1.162243	-3.636119
H	2.565388	-3.279501	-0.317765
H	3.275208	-3.231523	-2.689660

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	1.437662
O1	C10	1.331711
O2	C10	1.209969
O3	C18	1.354303
O3	C17	1.348790
C4	C6	1.516811
C4	C7	1.509515
C4	C5	1.493394
C4	C8	1.510797
C5	H26	1.085053
C5	C9	1.476172
C5	C6	1.527915
C6	H27	1.084001
C6	C10	1.473351
C7	H30	1.091754
C7	H28	1.086841
C7	H29	1.091714
C8	H33	1.089639
C8	H32	1.092087
C8	H31	1.091760
C9	C11	1.337351
C9	H34	1.085695
C11	C12	1.498360
C11	C13	1.501133
C12	H35	1.093392
C12	H36	1.093729
C12	H37	1.090095
C13	H40	1.088471
C13	H38	1.092636
C13	H39	1.091253
C14	C15	1.486935
C14	H42	1.090586
C14	H41	1.089523
C15	C16	1.435040
C15	C17	1.352933
C16	C18	1.353545
C16	H43	1.077384
C17	H44	1.079352
C18	C19	1.488700
C19	C20	1.504127
C19	H45	1.094180
C19	H46	1.094504
C20	C21	1.390974
C20	C22	1.392237
C21	H47	1.083864
C21	C23	1.388845
C22	H48	1.083985
C22	C24	1.387602
C23	C25	1.387566
C23	H49	1.082639
C24	C25	1.388832
C24	H50	1.082781
C25	H51	1.082468

Solvation input


CPCM Dielectric	-0.02429131Eh
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	-1079.75360894	Eh
Nuclear Repulsion	2154.63151422	Eh
Electronic Energy	-3234.38512316	Eh
One Electron Energy	-5748.68855820	Eh
Two Electron Energy	2514.30343504	Eh
Potential Energy	-2154.61592847	Eh
Kinetic Energy	1074.86231953	Eh
Virial Ratio	2.00455062
Dispersion correction	-0.024312784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.03966	15.86666	-0.17300
y	-19.35060	19.29149	-0.05911
z	3.95142	-3.20567	0.74576
μ [Debye]			1.95169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75360894	Eh
Final Single Point Energy	-1079.77792172
CPCM Dielectric	-0.02429131	Eh
Nuclear Repulsion	2154.63151422	Eh
Dispersion correction	-0.024312784	Eh

Report data

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