Allethrin_RS_CONF254_water

Title:	Allethrin_RS_CONF254_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453845
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_CONF254_water
O	0.292433	0.720357	0.528444
O	0.521378	2.577125	1.734260
O	-3.946046	1.647795	-1.211045
C	3.117650	1.134087	-0.459856
C	3.266838	0.306076	0.773877
C	2.467372	1.600201	0.835633
C	2.300357	0.654834	-1.634828
C	4.314451	1.954524	-0.882358
C	2.647349	-1.029488	0.975387
C	1.018097	1.684030	1.079308
C	3.009002	-2.139114	0.325748
C	-1.118563	0.727204	0.757674
C	4.062008	-2.172877	-0.737651
C	2.370451	-3.460499	0.627479
C	-1.875000	1.839127	0.040542
C	-1.680702	-0.552479	0.195574
C	-2.757968	-0.323905	-0.572506
C	-2.999920	1.118410	-0.660745
C	-1.092239	-1.861687	0.563796
C	-3.680734	-1.318905	-1.199906
C	-4.787323	-1.675250	-0.250803
C	-6.067717	-1.381349	-0.439681
H	4.228849	0.418305	1.269388
H	2.976895	2.422410	1.323766
H	2.973919	0.263045	-2.399000
H	1.596493	-0.135825	-1.392150
H	1.745756	1.479055	-2.087254
H	4.008395	2.820135	-1.472918
H	4.882968	2.318618	-0.025920
H	4.987374	1.353830	-1.497894
H	1.894328	-1.115300	1.753085
H	-1.304050	0.753103	1.836148
H	4.847590	-2.884684	-0.470965
H	4.533404	-1.206648	-0.908067
H	3.644675	-2.517757	-1.686980
H	1.890309	-3.872975	-0.263715
H	1.617955	-3.386893	1.412385
H	3.117065	-4.193992	0.942263
H	-1.249428	2.329217	-0.710288
H	-2.255287	2.611544	0.707930
H	-1.690049	-2.697378	0.205837
H	-0.085894	-1.965824	0.151687
H	-0.997769	-1.946163	1.648989
H	-3.125353	-2.218818	-1.473299
H	-4.097477	-0.908883	-2.121882
H	-4.484124	-2.195589	0.653340
H	-6.823127	-1.660964	0.283497
H	-6.409342	-0.859348	-1.326035

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	1.429511
O1	C10	1.326162
O2	C10	1.213800
O3	C18	1.215826
C4	C5	1.493304
C4	C6	1.522634
C4	C7	1.509374
C4	C8	1.511277
C5	H23	1.087930
C5	C6	1.522406
C5	C9	1.485969
C6	H24	1.083474
C6	C10	1.472006
C7	H26	1.086029
C7	H25	1.091395
C7	H27	1.091610
C8	H28	1.091656
C8	H30	1.092036
C8	H29	1.090533
C9	C11	1.335700
C9	H31	1.085918
C11	C14	1.498281
C11	C13	1.496923
C12	C16	1.506501
C12	H32	1.094615
C12	C15	1.524089
C13	H34	1.088510
C13	H33	1.093128
C13	H35	1.092856
C14	H38	1.092947
C14	H37	1.089837
C14	H36	1.093115
C15	H39	1.093286
C15	C18	1.508868
C15	H40	1.089336
C16	C17	1.342645
C16	C19	1.481858
C17	C18	1.465128
C17	C20	1.495043
C19	H42	1.092432
C19	H41	1.088068
C19	H43	1.092568
C20	H45	1.091711
C20	H44	1.092262
C20	C21	1.500772
C21	C22	1.327201
C21	H46	1.086350
C22	H48	1.083889
C22	H47	1.082504

Solvation input


CPCM Dielectric	-0.03944170Eh
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	-965.41270998	Eh
Nuclear Repulsion	1861.55502136	Eh
Electronic Energy	-2826.96773134	Eh
One Electron Energy	-5008.82337189	Eh
Two Electron Energy	2181.85564055	Eh
Potential Energy	-1926.41966008	Eh
Kinetic Energy	961.00695010	Eh
Virial Ratio	2.00458452
Dispersion correction	-0.026300643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.63456	-13.27239	2.36217
y	-16.12970	13.57548	-2.55422
z	-5.53908	5.54317	0.00409
μ [Debye]			8.84310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41270998	Eh
Final Single Point Energy	-965.43901063
CPCM Dielectric	-0.0394417	Eh
Nuclear Repulsion	1861.55502136	Eh
Dispersion correction	-0.026300643	Eh

Report data

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