Bioallethrin_CONF138_water

Title:	Bioallethrin_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454022
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_CONF138_water
O	-0.170878	0.468061	1.483499
O	-0.124128	0.075689	-0.721236
O	-3.718902	2.462224	-0.881744
C	2.321781	-1.711248	0.220051
C	2.784533	-0.512408	-0.535403
C	1.820583	-0.326250	0.614741
C	3.257068	-2.356780	1.213311
C	1.398807	-2.696213	-0.453181
C	4.181449	-0.015548	-0.429662
C	0.431895	0.083615	0.353486
C	4.547042	1.265695	-0.342273
C	-1.548312	0.850416	1.458038
C	3.577926	2.406674	-0.325844
C	5.989974	1.657062	-0.247618
C	-1.883221	2.111164	0.667068
C	-2.461736	-0.215555	0.910051
C	-3.362249	0.295110	0.055611
C	-3.084096	1.716012	-0.159781
C	-2.335404	-1.623959	1.352648
C	-4.442913	-0.439432	-0.672236
C	-3.890925	-1.097503	-1.902539
C	-3.881086	-2.407972	-2.113399
H	2.324694	-0.397012	-1.514550
H	2.235391	0.057176	1.540144
H	3.910291	-3.075364	0.714322
H	3.889203	-1.632130	1.726416
H	2.691447	-2.898950	1.973017
H	0.731571	-3.168876	0.270742
H	0.788202	-2.248106	-1.234361
H	1.989494	-3.487851	-0.918153
H	4.961554	-0.772189	-0.448083
H	-1.778566	0.992112	2.515888
H	3.811410	3.115131	-1.124487
H	3.654917	2.965515	0.610528
H	2.542037	2.096742	-0.449246
H	6.652551	0.791950	-0.249805
H	6.179387	2.226043	0.666180
H	6.276135	2.305927	-1.079096
H	-1.072366	2.443802	0.017590
H	-2.133348	2.951477	1.316019
H	-3.239671	-2.196470	1.153913
H	-1.514821	-2.119698	0.826054
H	-2.111318	-1.684576	2.418346
H	-5.232414	0.263435	-0.951747
H	-4.898665	-1.189247	-0.022759
H	-3.461061	-0.432300	-2.645837
H	-3.460082	-2.831159	-3.016332
H	-4.297318	-3.105312	-1.395374

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	1.337185
O1	C12	1.429744
O2	C10	1.210063
O3	C18	1.216981
C4	C6	1.524860
C4	C7	1.509317
C4	C5	1.490660
C4	C8	1.508403
C5	C6	1.512179
C5	H23	1.087886
C5	C9	1.486414
C6	H24	1.084183
C6	C10	1.471291
C7	H26	1.089949
C7	H25	1.091812
C7	H27	1.091343
C8	H28	1.092098
C8	H30	1.091696
C8	H29	1.088063
C9	C11	1.335245
C9	H31	1.086926
C11	C13	1.497093
C11	C14	1.498059
C12	H32	1.091852
C12	C15	1.525544
C12	C16	1.506960
C13	H34	1.093171
C13	H33	1.092821
C13	H35	1.088279
C14	H37	1.092997
C14	H36	1.089693
C14	H38	1.092826
C15	H40	1.090792
C15	H39	1.090851
C15	C18	1.510604
C16	C19	1.481706
C16	C17	1.342300
C17	C18	1.463805
C17	C20	1.495710
C19	H43	1.090688
C19	H42	1.093808
C19	H41	1.088560
C20	H45	1.091674
C20	C21	1.500464
C20	H44	1.093371
C21	C22	1.327361
C21	H46	1.086172
C22	H47	1.082414
C22	H48	1.084017

Solvation input


CPCM Dielectric	-0.03764740Eh
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	-965.41459983	Eh
Nuclear Repulsion	1849.81276313	Eh
Electronic Energy	-2815.22736296	Eh
One Electron Energy	-4986.42368080	Eh
Two Electron Energy	2171.19631784	Eh
Potential Energy	-1926.41873109	Eh
Kinetic Energy	961.00413126	Eh
Virial Ratio	2.00458944
Dispersion correction	-0.024749347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.46304	-16.87849	1.58455
y	-10.36302	8.94472	-1.41830
z	1.07885	1.25347	2.33232
μ [Debye]			8.02262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41459983	Eh
Final Single Point Energy	-965.43934917
CPCM Dielectric	-0.0376474	Eh
Nuclear Repulsion	1849.81276313	Eh
Dispersion correction	-0.024749347	Eh

Report data

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