Allethrin_RR_CONF78_water

Title:	Allethrin_RR_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453606
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_CONF78_water
O	-0.106167	0.800311	-0.291441
O	1.063049	0.521728	-2.173596
O	-3.483179	-2.294648	-1.016631
C	3.442292	1.711670	-0.488965
C	3.498610	0.226649	-0.431065
C	2.193116	0.933891	-0.099374
C	4.062664	2.508972	0.633487
C	3.539807	2.400337	-1.827320
C	4.216838	-0.511575	0.639199
C	1.035326	0.743141	-0.982769
C	3.775535	-1.639776	1.201000
C	-1.323240	0.538447	-0.995341
C	4.545291	-2.329871	2.284155
C	2.475102	-2.286203	0.827566
C	-1.523830	-0.926438	-1.349732
C	-2.458967	0.875917	-0.068905
C	-3.352180	-0.133029	0.033481
C	-2.883921	-1.263126	-0.789478
C	-2.509778	2.217568	0.557928
C	-4.591818	-0.098742	0.795045
C	-5.394781	-1.130677	1.073365
C	-6.642854	-1.007776	1.876044
H	3.489279	-0.259084	-1.404575
H	1.942293	0.981004	0.953939
H	3.950484	2.024423	1.603338
H	5.129634	2.655272	0.454185
H	3.601602	3.495788	0.701680
H	3.194969	1.783657	-2.653764
H	2.967561	3.329915	-1.834377
H	4.582159	2.656710	-2.025956
H	5.166855	-0.100751	0.969576
H	-1.376542	1.179028	-1.881093
H	5.451929	-1.789089	2.554675
H	3.935171	-2.440323	3.184371
H	4.829746	-3.340262	1.980092
H	2.086474	-1.951926	-0.132977
H	2.581149	-3.371770	0.784512
H	1.712593	-2.079878	1.583381
H	-0.778984	-1.564516	-0.865340
H	-1.481673	-1.127140	-2.419733
H	-2.428287	2.992277	-0.207388
H	-1.667413	2.360505	1.237033
H	-3.423270	2.388672	1.121905
H	-4.872626	0.874506	1.186882
H	-5.155743	-2.125765	0.720299
H	-6.605785	-1.655814	2.754684
H	-6.817439	0.013844	2.212708
H	-7.511307	-1.329663	1.296681

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	1.335743
O1	C12	1.430145
O2	C10	1.211553
O3	C18	1.214391
C4	C5	1.487216
C4	C6	1.522223
C4	C8	1.508299
C4	C7	1.510116
C5	C6	1.521356
C5	H23	1.088001
C5	C9	1.485359
C6	H24	1.083790
C6	C10	1.468758
C7	H25	1.089946
C7	H26	1.091777
C7	H27	1.091345
C8	H30	1.091641
C8	H29	1.091618
C8	H28	1.087298
C9	H31	1.086489
C9	C11	1.335367
C11	C13	1.497324
C11	C14	1.499482
C12	H32	1.094414
C12	C16	1.504010
C12	C15	1.520433
C13	H33	1.089779
C13	H35	1.092822
C13	H34	1.093085
C14	H38	1.093273
C14	H37	1.091584
C14	H36	1.088768
C15	H40	1.089477
C15	H39	1.093881
C15	C18	1.509003
C16	C19	1.481732
C16	C17	1.351401
C17	C18	1.474329
C17	C20	1.455286
C19	H41	1.092027
C19	H42	1.091418
C19	H43	1.087113
C20	C21	1.336825
C20	H44	1.086094
C21	H45	1.082587
C21	C22	1.488988
C22	H47	1.089738
C22	H46	1.092399
C22	H48	1.092467

Solvation input


CPCM Dielectric	-0.03354611Eh
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	-965.42437397	Eh
Nuclear Repulsion	1790.42005271	Eh
Electronic Energy	-2755.84442667	Eh
One Electron Energy	-4867.31983956	Eh
Two Electron Energy	2111.47541289	Eh
Potential Energy	-1926.43177465	Eh
Kinetic Energy	961.00740068	Eh
Virial Ratio	2.00459619
Dispersion correction	-0.022090639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.89885	-11.16570	0.73315
y	3.52193	-1.68705	1.83488
z	11.81975	-10.10143	1.71832
μ [Debye]			6.65589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42437397	Eh
Final Single Point Energy	-965.44646461
CPCM Dielectric	-0.03354611	Eh
Nuclear Repulsion	1790.42005271	Eh
Dispersion correction	-0.022090639	Eh

Report data

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