Bioallethrin_S_CONF224_octanol

Title:	Bioallethrin_S_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454187
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_CONF224_octanol
O	-0.479835	-0.085115	-0.249442
O	0.685176	-1.983502	-0.413869
O	-4.689997	-1.572106	0.968064
C	2.674763	-0.408404	1.460255
C	3.186389	-0.356604	0.052014
C	1.748572	0.031172	0.339586
C	2.513257	-1.760354	2.110490
C	3.073146	0.671914	2.436674
C	4.120572	0.687945	-0.416425
C	0.637871	-0.807347	-0.142437
C	5.284315	0.493820	-1.045232
C	-1.658734	-0.733982	-0.729273
C	6.125266	1.658647	-1.475320
C	5.864853	-0.846896	-1.376151
C	-2.354507	-1.607255	0.308153
C	-2.652607	0.347015	-1.061131
C	-3.846305	0.122026	-0.491801
C	-3.771222	-1.080127	0.348325
C	-2.265845	1.479897	-1.935751
C	-5.089259	0.933791	-0.612749
C	-5.180052	2.086749	0.344926
C	-4.248606	2.481585	1.203675
H	3.295925	-1.332599	-0.409358
H	1.535148	1.094390	0.325362
H	1.683984	-1.761828	2.821217
H	2.347050	-2.564634	1.397384
H	3.420286	-2.004299	2.667559
H	4.064791	0.471992	2.847708
H	3.095343	1.664074	1.987217
H	2.370992	0.707862	3.272108
H	3.817614	1.713964	-0.226998
H	-1.417686	-1.299478	-1.634953
H	5.667589	2.615083	-1.222239
H	7.113318	1.624075	-1.008280
H	6.295186	1.643519	-2.555349
H	6.861578	-0.947896	-0.938409
H	5.267251	-1.685769	-1.024473
H	5.993062	-0.958202	-2.456209
H	-1.902931	-1.494748	1.297187
H	-2.339586	-2.669275	0.062640
H	-1.608893	2.168920	-1.399538
H	-3.128845	2.048599	-2.278068
H	-1.710457	1.131520	-2.808789
H	-5.191177	1.322710	-1.630753
H	-5.961837	0.290452	-0.464183
H	-6.115826	2.635945	0.297869
H	-4.417008	3.335776	1.847238
H	-3.292370	1.981559	1.303891

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	1.335042
O1	C12	1.428660
O2	C10	1.207996
O3	C18	1.212546
C4	C6	1.518867
C4	C5	1.499195
C4	C7	1.508860
C4	C8	1.509699
C5	C6	1.516702
C5	H23	1.085094
C5	C9	1.477571
C6	H24	1.084520
C6	C10	1.472792
C7	H27	1.092033
C7	H25	1.092167
C7	H26	1.087663
C8	H29	1.089443
C8	H30	1.091908
C8	H28	1.091915
C9	H31	1.086453
C9	C11	1.336930
C11	C13	1.499665
C11	C14	1.498016
C12	C16	1.505479
C12	H32	1.094599
C12	C15	1.524125
C13	H35	1.093419
C13	H34	1.093420
C13	H33	1.090086
C14	H36	1.093289
C14	H38	1.093321
C14	H37	1.088354
C15	H39	1.093054
C15	H40	1.090131
C15	C18	1.512137
C16	C19	1.482554
C16	C17	1.341518
C17	C18	1.468544
C17	C20	1.489472
C19	H41	1.092640
C19	H43	1.091796
C19	H42	1.088748
C20	C21	1.501565
C20	H44	1.094522
C20	H45	1.094235
C21	H46	1.086050
C21	C22	1.327003
C22	H47	1.082670
C22	H48	1.083723

Solvation input


CPCM Dielectric	-0.03036039Eh
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	-965.43079884	Eh
Nuclear Repulsion	1780.28902355	Eh
Electronic Energy	-2745.71982239	Eh
One Electron Energy	-4846.78362229	Eh
Two Electron Energy	2101.06379990	Eh
Potential Energy	-1926.42016192	Eh
Kinetic Energy	960.98936308	Eh
Virial Ratio	2.00462173
Dispersion correction	-0.022204435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.74638	-22.17186	1.57452
y	9.69664	-7.88953	1.80711
z	0.33239	-1.38745	-1.05505
μ [Debye]			6.65636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43079884	Eh
Final Single Point Energy	-965.45300327
CPCM Dielectric	-0.03036039	Eh
Nuclear Repulsion	1780.28902355	Eh
Dispersion correction	-0.022204435	Eh

Report data

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