Allethrin_CONF48_octanol

Title:	Allethrin_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453366
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_CONF48_octanol
O	0.241681	0.484805	-0.047121
O	-0.849190	-0.054513	1.834798
O	4.271334	2.598639	-0.680663
C	-2.511632	-1.818192	-0.183513
C	-3.278368	-0.603935	0.214774
C	-1.854573	-0.449895	-0.299688
C	-2.078100	-2.790546	0.885860
C	-2.815246	-2.494264	-1.499154
C	-4.419963	-0.068536	-0.563988
C	-0.801157	-0.005470	0.627940
C	-5.013457	1.106838	-0.335441
C	1.371626	1.000437	0.663139
C	-6.197769	1.547995	-1.139845
C	-4.565384	2.070243	0.720865
C	1.956238	2.190866	-0.083383
C	2.481966	-0.020519	0.699566
C	3.634622	0.480642	0.227786
C	3.419884	1.855389	-0.240737
C	2.245470	-1.382305	1.235114
C	4.957482	-0.209743	0.118200
C	5.015326	-1.075912	-1.105469
C	5.226713	-2.386269	-1.091659
H	-3.354723	-0.463351	1.289198
H	-1.744285	-0.085996	-1.314922
H	-1.943729	-2.328204	1.861583
H	-2.835648	-3.569478	0.998294
H	-1.142177	-3.283124	0.613326
H	-3.668721	-3.168401	-1.399212
H	-3.039885	-1.788717	-2.298724
H	-1.961486	-3.092048	-1.824004
H	-4.811953	-0.691606	-1.362405
H	1.079281	1.269326	1.680783
H	-5.989700	2.483134	-1.667125
H	-6.494771	0.803714	-1.878939
H	-7.059705	1.744000	-0.496031
H	-4.435999	3.070266	0.296544
H	-5.320920	2.166158	1.507498
H	-3.624234	1.788722	1.193716
H	1.824855	3.136980	0.442924
H	1.505655	2.303674	-1.072537
H	1.598715	-1.953247	0.563801
H	1.739943	-1.341563	2.201426
H	3.169728	-1.944108	1.354958
H	5.747607	0.545236	0.068068
H	5.151205	-0.810706	1.009252
H	4.862231	-0.570091	-2.054749
H	5.258613	-2.962363	-2.007928
H	5.388275	-2.930795	-0.167922

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	1.430776
O1	C10	1.335510
O2	C10	1.208809
O3	C18	1.212816
C4	C6	1.522321
C4	C5	1.490281
C4	C8	1.510022
C4	C7	1.508967
C5	C6	1.521707
C5	H23	1.086269
C5	C9	1.482013
C6	H24	1.084106
C6	C10	1.472309
C7	H25	1.088049
C7	H27	1.092181
C7	H26	1.092362
C8	H30	1.091686
C8	H29	1.089758
C8	H28	1.092185
C9	C11	1.336403
C9	H31	1.085975
C11	C14	1.498233
C11	C13	1.498092
C12	C16	1.508818
C12	H32	1.092413
C12	C15	1.521903
C13	H35	1.093548
C13	H33	1.093527
C13	H34	1.090149
C14	H36	1.093999
C14	H38	1.090232
C14	H37	1.094909
C15	C18	1.509823
C15	H40	1.092784
C15	H39	1.090593
C16	C17	1.342518
C16	C19	1.482297
C17	C18	1.468181
C17	C20	1.496195
C19	H43	1.088227
C19	H42	1.091319
C19	H41	1.093128
C20	H45	1.092089
C20	C21	1.500320
C20	H44	1.093985
C21	C22	1.327370
C21	H46	1.086474
C22	H48	1.084390
C22	H47	1.082798

Solvation input


CPCM Dielectric	-0.02740600Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42854071	Eh
Nuclear Repulsion	1790.82872114	Eh
Electronic Energy	-2756.25726185	Eh
One Electron Energy	-4867.74595057	Eh
Two Electron Energy	2111.48868872	Eh
Potential Energy	-1926.41085253	Eh
Kinetic Energy	960.98231182	Eh
Virial Ratio	2.00462675
Dispersion correction	-0.022685551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.77284	17.34841	-1.42443
y	-10.90794	9.69389	-1.21405
z	-2.40923	2.36721	-0.04202
μ [Debye]			4.75845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42854071	Eh
Final Single Point Energy	-965.45122626
CPCM Dielectric	-0.027406	Eh
Nuclear Repulsion	1790.82872114	Eh
Dispersion correction	-0.022685551	Eh

Report data

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