Allethrin_RR_CONF20_water

Title:	Allethrin_RR_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453582
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_CONF20_water
O	-0.114849	-0.370705	0.106818
O	0.953871	0.391581	-1.712267
O	-4.263400	-2.462048	0.204226
C	2.761699	1.748817	0.485909
C	3.455201	0.567324	-0.100505
C	2.033888	0.412804	0.422816
C	3.113833	2.215360	1.877652
C	2.365037	2.882380	-0.428790
C	4.570722	-0.141936	0.566050
C	0.937353	0.162209	-0.523558
C	5.172360	-1.236682	0.090803
C	-1.294511	-0.697438	-0.632854
C	6.324545	-1.865228	0.813470
C	4.770111	-1.929790	-1.175272
C	-1.918154	-1.974375	-0.100935
C	-2.354704	0.356160	-0.447042
C	-3.547478	-0.183113	-0.107181
C	-3.384578	-1.642681	0.026440
C	-2.027730	1.780630	-0.691884
C	-4.791472	0.551314	0.063646
C	-5.956862	0.080098	0.518536
C	-7.176683	0.921946	0.662013
H	3.507326	0.585138	-1.184712
H	1.924999	-0.085281	1.379256
H	2.296001	2.805950	2.294039
H	3.304702	1.392993	2.566140
H	4.001522	2.850300	1.857541
H	2.236421	2.575826	-1.464295
H	1.437492	3.352060	-0.095261
H	3.143288	3.647664	-0.412881
H	4.928757	0.271400	1.504073
H	-1.053852	-0.790325	-1.694505
H	6.587898	-1.323368	1.721637
H	6.096764	-2.898250	1.088194
H	7.210895	-1.905188	0.174986
H	3.866666	-1.524852	-1.627522
H	5.570568	-1.875960	-1.918282
H	4.598207	-2.992570	-0.988764
H	-1.532386	-2.213372	0.893492
H	-1.756153	-2.842622	-0.738361
H	-2.883219	2.439495	-0.566797
H	-1.638531	1.913344	-1.703597
H	-1.246183	2.121918	-0.008369
H	-4.751862	1.601948	-0.207896
H	-6.058700	-0.957016	0.811301
H	-7.999367	0.523451	0.064162
H	-7.526333	0.928024	1.696884
H	-7.001306	1.952960	0.355869

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	C12	1.430200
O1	C10	1.337348
O2	C10	1.210749
O3	C18	1.214619
C4	C6	1.522702
C4	C7	1.509506
C4	C8	1.509629
C4	C5	1.490219
C5	C6	1.522456
C5	H23	1.085605
C5	C9	1.480450
C6	H24	1.083846
C6	C10	1.469970
C7	H27	1.091579
C7	H26	1.089373
C7	H25	1.091340
C8	H29	1.091870
C8	H30	1.091599
C8	H28	1.087561
C9	H31	1.085782
C9	C11	1.336524
C11	C14	1.498382
C11	C13	1.498282
C12	C16	1.506189
C12	H32	1.092542
C12	C15	1.517378
C13	H35	1.093103
C13	H34	1.092928
C13	H33	1.089832
C14	H37	1.093477
C14	H36	1.088447
C14	H38	1.092629
C15	C18	1.508855
C15	H40	1.089224
C15	H39	1.093079
C16	C19	1.481882
C16	C17	1.352417
C17	C18	1.474696
C17	C20	1.454677
C19	H43	1.092925
C19	H42	1.092086
C19	H41	1.087019
C20	H44	1.085880
C20	C21	1.336826
C21	H45	1.082445
C21	C22	1.489046
C22	H48	1.089711
C22	H47	1.092360
C22	H46	1.092261

Solvation input


CPCM Dielectric	-0.03284101Eh
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	-965.42472787	Eh
Nuclear Repulsion	1767.33823167	Eh
Electronic Energy	-2732.76295954	Eh
One Electron Energy	-4821.05228062	Eh
Two Electron Energy	2088.28932108	Eh
Potential Energy	-1926.42201372	Eh
Kinetic Energy	960.99728585	Eh
Virial Ratio	2.00460713
Dispersion correction	-0.021495362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.20388	-14.82319	1.38069
y	9.35604	-7.95934	1.39670
z	3.76274	-3.13892	0.62381
μ [Debye]			5.23773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42472787	Eh
Final Single Point Energy	-965.44622323
CPCM Dielectric	-0.03284101	Eh
Nuclear Repulsion	1767.33823167	Eh
Dispersion correction	-0.021495362	Eh

Report data

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