Bioallethrin_S_CONF245_water

Title:	Bioallethrin_S_CONF245_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454271
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF245_water
O	-0.321726	-0.081012	-1.536688
O	0.128895	-0.130009	0.655281
O	-3.920376	-2.132757	0.765822
C	2.674866	1.421326	-0.499715
C	3.041031	0.072775	0.046131
C	1.894093	0.190267	-0.933816
C	2.056633	2.425527	0.440843
C	3.531951	2.061397	-1.564237
C	4.267100	-0.642052	-0.360268
C	0.506006	-0.027743	-0.489390
C	5.131973	-1.264474	0.447839
C	-1.723464	-0.263819	-1.331356
C	6.341765	-1.951444	-0.111756
C	5.009129	-1.347020	1.938822
C	-2.146619	-1.633738	-0.813716
C	-2.360421	0.730239	-0.391839
C	-3.229335	0.130193	0.438416
C	-3.204250	-1.317077	0.215211
C	-2.078892	2.178525	-0.530176
C	-4.165047	0.749964	1.426023
C	-5.537250	0.893418	0.836079
C	-6.607289	0.218098	1.236966
H	2.728499	-0.079234	1.073657
H	2.092549	-0.127507	-1.951697
H	2.840780	3.051084	0.871356
H	1.365084	3.085399	-0.087459
H	1.520418	1.965855	1.268636
H	4.389094	2.565855	-1.113898
H	3.911071	1.345221	-2.291572
H	2.958126	2.811699	-2.111022
H	4.477356	-0.658067	-1.425831
H	-2.136087	-0.095362	-2.328443
H	6.354252	-3.009352	0.163213
H	6.388562	-1.885220	-1.198532
H	7.260229	-1.518314	0.292808
H	4.950431	-2.388917	2.259831
H	5.897501	-0.928800	2.416232
H	4.143812	-0.826136	2.340633
H	-1.329363	-2.181962	-0.340844
H	-2.548460	-2.274619	-1.598796
H	-2.240264	2.496857	-1.562062
H	-1.037489	2.407910	-0.293221
H	-2.707977	2.785144	0.117230
H	-4.208443	0.135232	2.327813
H	-3.790610	1.730441	1.727571
H	-5.623451	1.593413	0.009991
H	-7.570042	0.352678	0.760747
H	-6.559695	-0.499639	2.047678

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	1.428443
O1	C10	1.335968
O2	C10	1.209522
O3	C18	1.217104
C4	C7	1.508403
C4	C5	1.500205
C4	C8	1.509136
C4	C6	1.521038
C5	H23	1.084709
C5	C6	1.513132
C5	C9	1.476273
C6	H24	1.084641
C6	C10	1.473712
C7	H26	1.092142
C7	H27	1.088148
C7	H25	1.091581
C8	H28	1.091777
C8	H29	1.088878
C8	H30	1.091422
C9	H31	1.086227
C9	C11	1.337330
C11	C14	1.498311
C11	C13	1.499557
C12	C15	1.524365
C12	H32	1.092162
C12	C16	1.508827
C13	H35	1.093092
C13	H34	1.089797
C13	H33	1.093130
C14	H37	1.091803
C14	H38	1.086989
C14	H36	1.091807
C15	H39	1.091817
C15	H40	1.090209
C15	C18	1.509155
C16	C19	1.481866
C16	C17	1.343276
C17	C18	1.464596
C17	C20	1.495005
C19	H43	1.087598
C19	H41	1.091863
C19	H42	1.092376
C20	H44	1.092247
C20	C21	1.500518
C20	H45	1.092002
C21	C22	1.327310
C21	H46	1.086207
C22	H47	1.082492
C22	H48	1.083820

Solvation input


CPCM Dielectric	-0.04077226Eh
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	-965.41644574	Eh
Nuclear Repulsion	1801.63648563	Eh
Electronic Energy	-2767.05293138	Eh
One Electron Energy	-4889.97132205	Eh
Two Electron Energy	2122.91839068	Eh
Potential Energy	-1926.41735720	Eh
Kinetic Energy	961.00091145	Eh
Virial Ratio	2.00459472
Dispersion correction	-0.023047641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.39669	-18.57513	1.82157
y	8.89017	-6.86860	2.02158
z	1.32481	-3.13254	-1.80773
μ [Debye]			8.30385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41644574	Eh
Final Single Point Energy	-965.43949338
CPCM Dielectric	-0.04077226	Eh
Nuclear Repulsion	1801.63648563	Eh
Dispersion correction	-0.023047641	Eh

Report data

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