Allethrin_RS_CONF176_water

Title:	Allethrin_RS_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453807
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_CONF176_water
O	-0.249866	0.655269	0.371431
O	1.082152	0.804093	-1.410450
O	-4.117935	-1.126054	-1.365333
C	3.344132	1.019255	0.765887
C	3.287291	-0.429526	0.401191
C	1.997798	0.315479	0.761837
C	3.683783	2.069356	-0.262047
C	3.870727	1.357821	2.140099
C	3.576568	-0.939055	-0.952134
C	0.947279	0.613964	-0.222518
C	4.142159	-2.121031	-1.223785
C	-1.383012	0.984202	-0.436931
C	4.545808	-3.130920	-0.186814
C	4.387273	-2.540639	-2.641575
C	-1.886084	-0.170331	-1.294967
C	-2.515971	1.305160	0.501149
C	-3.614894	0.588027	0.219294
C	-3.326037	-0.344584	-0.874916
C	-2.335969	2.330248	1.555754
C	-4.951163	0.613901	0.887002
C	-5.067446	-0.517369	1.866987
C	-5.879423	-1.557326	1.726341
H	3.580207	-1.099567	1.201942
H	1.606836	0.084686	1.745505
H	3.222341	3.022864	0.000916
H	4.764416	2.222253	-0.274406
H	3.381036	1.824075	-1.275617
H	3.611794	0.594650	2.874698
H	4.958626	1.445549	2.120398
H	3.466579	2.309676	2.489781
H	3.324966	-0.304685	-1.792709
H	-1.152885	1.867250	-1.040204
H	4.874839	-2.682327	0.749712
H	5.361602	-3.755580	-0.553181
H	3.716937	-3.803890	0.048114
H	5.453353	-2.697930	-2.825191
H	4.024646	-1.805419	-3.359762
H	3.896145	-3.493533	-2.856628
H	-1.335734	-1.094642	-1.104850
H	-1.820111	0.032745	-2.364172
H	-1.855241	3.221952	1.149495
H	-3.278959	2.621489	2.013826
H	-1.684342	1.955205	2.347875
H	-5.740655	0.540348	0.135560
H	-5.089738	1.565373	1.404843
H	-4.409496	-0.461464	2.729181
H	-5.910408	-2.352043	2.460537
H	-6.541931	-1.654052	0.874024

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	1.337026
O1	C12	1.430268
O2	C10	1.210588
O3	C18	1.215856
C4	C5	1.495059
C4	C6	1.519188
C4	C8	1.510095
C4	C7	1.508219
C5	C6	1.532283
C5	C9	1.474717
C5	H23	1.084415
C6	H24	1.083383
C6	C10	1.470251
C7	H27	1.085883
C7	H26	1.091466
C7	H25	1.091447
C8	H28	1.090464
C8	H29	1.091608
C8	H30	1.091623
C9	C11	1.338191
C9	H31	1.082726
C11	C14	1.498760
C11	C13	1.502703
C12	C16	1.505525
C12	H32	1.093924
C12	C15	1.523894
C13	H33	1.089302
C13	H34	1.090846
C13	H35	1.093209
C14	H36	1.093152
C14	H37	1.089880
C14	H38	1.093372
C15	H40	1.090317
C15	H39	1.092420
C15	C18	1.510057
C16	C19	1.481687
C16	C17	1.342145
C17	C20	1.494028
C17	C18	1.466457
C19	H41	1.091459
C19	H43	1.092122
C19	H42	1.088063
C20	H45	1.092090
C20	C21	1.501221
C20	H44	1.092416
C21	C22	1.326875
C21	H46	1.086003
C22	H48	1.083844
C22	H47	1.082395

Solvation input


CPCM Dielectric	-0.03831615Eh
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	-965.41583927	Eh
Nuclear Repulsion	1783.55566412	Eh
Electronic Energy	-2748.97150339	Eh
One Electron Energy	-4853.80006244	Eh
Two Electron Energy	2104.82855905	Eh
Potential Energy	-1926.41579332	Eh
Kinetic Energy	960.99995405	Eh
Virial Ratio	2.00459509
Dispersion correction	-0.021785723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.95786	-17.47022	1.48764
y	-1.51412	2.93068	1.41656
z	6.33446	-4.21139	2.12307
μ [Debye]			7.50892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41583927	Eh
Final Single Point Energy	-965.43762499
CPCM Dielectric	-0.03831615	Eh
Nuclear Repulsion	1783.55566412	Eh
Dispersion correction	-0.021785723	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License