Allethrin_RR_CONF8_water

Title:	Allethrin_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453607
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF8_water
O	-0.304747	-0.675710	0.059318
O	0.809287	-0.157520	-1.816971
O	-4.663325	-2.225487	0.377575
C	2.714595	1.162534	0.319824
C	3.337860	-0.074792	-0.249759
C	1.933811	-0.145500	0.294537
C	3.156485	1.630974	1.683082
C	2.347061	2.293248	-0.609422
C	4.423782	-0.806242	0.452335
C	0.791074	-0.317965	-0.617653
C	5.727751	-0.611110	0.239765
C	-1.536768	-0.874123	-0.639782
C	6.765685	-1.403151	0.973778
C	6.262819	0.398293	-0.728393
C	-2.296368	-2.050046	-0.055827
C	-2.450251	0.308894	-0.454806
C	-3.686562	-0.065938	-0.055238
C	-3.699975	-1.529902	0.125780
C	-1.955507	1.670786	-0.764466
C	-4.826498	0.818474	0.131752
C	-6.036043	0.486892	0.595381
C	-7.153021	1.459256	0.749473
H	3.399824	-0.079240	-1.334534
H	1.811980	-0.616738	1.263910
H	2.401168	2.278422	2.132148
H	3.339665	0.806316	2.371159
H	4.080617	2.207505	1.602375
H	2.196933	1.973963	-1.638389
H	1.439223	2.800678	-0.275437
H	3.150202	3.032652	-0.615365
H	4.124079	-1.548356	1.186758
H	-1.340527	-1.020854	-1.704304
H	6.323081	-2.112932	1.672327
H	7.396774	-1.962120	0.278090
H	7.434337	-0.745898	1.535356
H	6.925636	1.101874	-0.218401
H	6.867181	-0.085827	-1.499956
H	5.484383	0.975770	-1.224450
H	-1.899644	-2.328718	0.923808
H	-2.278810	-2.939459	-0.684889
H	-1.585378	1.713852	-1.791072
H	-1.114416	1.934730	-0.118421
H	-2.715735	2.438380	-0.643626
H	-4.661884	1.857033	-0.139534
H	-6.253242	-0.533074	0.884520
H	-7.494238	1.498987	1.786452
H	-6.868368	2.466180	0.445086
H	-8.018109	1.154245	0.156057

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	1.336823
O1	C12	1.430379
O2	C10	1.210140
O3	C18	1.214612
C4	C5	1.497952
C4	C7	1.507705
C4	C8	1.509004
C4	C6	1.523554
C5	C9	1.485659
C5	H23	1.086552
C5	C6	1.507518
C6	H24	1.084708
C6	C10	1.472305
C7	H27	1.092209
C7	H26	1.089525
C7	H25	1.091491
C8	H29	1.092337
C8	H30	1.091691
C8	H28	1.087775
C9	H31	1.086247
C9	C11	1.335514
C11	C13	1.497802
C11	C14	1.497505
C12	C16	1.506053
C12	H32	1.092359
C12	C15	1.516836
C13	H33	1.089797
C13	H35	1.092908
C13	H34	1.093024
C14	H36	1.092906
C14	H38	1.088814
C14	H37	1.093131
C15	H40	1.089533
C15	C18	1.507861
C15	H39	1.093038
C16	C19	1.481692
C16	C17	1.352264
C17	C18	1.475174
C17	C20	1.454855
C19	H42	1.092920
C19	H41	1.092140
C19	H43	1.087083
C20	C21	1.337123
C20	H44	1.085955
C21	C22	1.488918
C21	H45	1.082177
C22	H47	1.089759
C22	H46	1.092398
C22	H48	1.092498

Solvation input


CPCM Dielectric	-0.03293504Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42457454	Eh
Nuclear Repulsion	1760.66227801	Eh
Electronic Energy	-2726.08685255	Eh
One Electron Energy	-4807.65254997	Eh
Two Electron Energy	2081.56569742	Eh
Potential Energy	-1926.42849808	Eh
Kinetic Energy	961.00392354	Eh
Virial Ratio	2.00460003
Dispersion correction	-0.022076377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.57948	-18.89437	1.68512
y	13.85094	-12.25194	1.59899
z	4.14081	-3.58736	0.55345
μ [Debye]			6.06990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42457454	Eh
Final Single Point Energy	-965.44665092
CPCM Dielectric	-0.03293504	Eh
Nuclear Repulsion	1760.66227801	Eh
Dispersion correction	-0.022076377	Eh

Report data

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