Allethrin_RS_CONF80_water

Title:	Allethrin_RS_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453859
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_RS_CONF80_water
O	0.055303	1.637328	1.244791
O	0.243802	0.537543	-0.691704
O	-3.924202	1.373204	-1.253363
C	3.250219	1.322559	-0.593541
C	3.139652	0.054834	0.179146
C	2.204022	1.233399	0.500696
C	2.864227	1.390751	-2.050206
C	4.417567	2.223431	-0.261566
C	2.643942	-1.210359	-0.410699
C	0.765510	1.091660	0.248296
C	2.379517	-2.323554	0.280682
C	-1.367518	1.500571	1.245542
C	2.490035	-2.427485	1.770327
C	1.938728	-3.577767	-0.410326
C	-2.116981	2.221456	0.128409
C	-1.841852	0.069812	1.181642
C	-2.856946	-0.075468	0.315455
C	-3.085581	1.186248	-0.391597
C	-1.228098	-0.966272	2.045044
C	-3.621006	-1.313586	-0.025734
C	-3.001410	-1.987239	-1.215460
C	-3.576778	-2.093601	-2.406537
H	3.887684	-0.072213	0.955551
H	2.440954	1.768353	1.412567
H	3.733026	1.148186	-2.664856
H	2.063277	0.716105	-2.336593
H	2.552821	2.403520	-2.311265
H	4.687443	2.169281	0.793611
H	5.295424	1.938879	-0.844678
H	4.186543	3.264275	-0.495073
H	2.524326	-1.243055	-1.488727
H	-1.647902	1.911590	2.217464
H	1.561926	-2.815806	2.196973
H	2.706059	-1.477734	2.256055
H	3.274561	-3.135359	2.051084
H	1.897489	-3.459170	-1.492826
H	0.947877	-3.885156	-0.065661
H	2.613401	-4.408003	-0.186290
H	-1.468181	2.569365	-0.676422
H	-2.661613	3.093319	0.493753
H	-0.239767	-1.245044	1.669081
H	-1.084732	-0.595945	3.061405
H	-1.827078	-1.873973	2.085834
H	-4.662738	-1.062594	-0.236825
H	-3.621975	-1.997725	0.825845
H	-2.001340	-2.383813	-1.063709
H	-3.075513	-2.578484	-3.234335
H	-4.569662	-1.703214	-2.597902

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	1.339832
O1	C12	1.429378
O2	C10	1.209473
O3	C18	1.216913
C4	C5	1.488757
C4	C6	1.516520
C4	C8	1.511449
C4	C7	1.508480
C5	C6	1.538770
C5	C9	1.481337
C5	H23	1.085586
C6	H24	1.083430
C6	C10	1.467349
C7	H25	1.091533
C7	H27	1.091250
C7	H26	1.085673
C8	H30	1.091446
C8	H28	1.090488
C8	H29	1.091615
C9	C11	1.336836
C9	H31	1.085137
C11	C13	1.497350
C11	C14	1.498278
C12	H32	1.091872
C12	C16	1.508691
C12	C15	1.526223
C13	H34	1.088405
C13	H33	1.092797
C13	H35	1.093339
C14	H37	1.093192
C14	H36	1.089758
C14	H38	1.093009
C15	H39	1.090750
C15	C18	1.510049
C15	H40	1.090984
C16	C17	1.342312
C16	C19	1.481765
C17	C18	1.464283
C17	C20	1.494367
C19	H42	1.091185
C19	H41	1.093554
C19	H43	1.088284
C20	H45	1.092352
C20	H44	1.092136
C20	C21	1.501051
C21	H46	1.086480
C21	C22	1.327036
C22	H47	1.082418
C22	H48	1.083901

Solvation input


CPCM Dielectric	-0.04153487Eh
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	-965.41301426	Eh
Nuclear Repulsion	1892.59707034	Eh
Electronic Energy	-2858.01008461	Eh
One Electron Energy	-5072.44826697	Eh
Two Electron Energy	2214.43818236	Eh
Potential Energy	-1926.41882262	Eh
Kinetic Energy	961.00580836	Eh
Virial Ratio	2.00458603
Dispersion correction	-0.025559336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.33895	-14.20932	2.12962
y	-12.06063	11.68100	-0.37963
z	1.04685	1.64993	2.69678
μ [Debye]			8.78743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41301426	Eh
Final Single Point Energy	-965.4385736
CPCM Dielectric	-0.04153487	Eh
Nuclear Repulsion	1892.59707034	Eh
Dispersion correction	-0.025559336	Eh

Report data

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