Bioallethrin_S_CONF207_octanol

Title:	Bioallethrin_S_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454180
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_CONF207_octanol
O	-0.572491	-0.132992	-0.228224
O	0.659661	-0.521346	-2.057288
O	-4.887142	-1.770953	-0.217068
C	2.787038	-1.376929	0.086716
C	3.107257	-0.001400	-0.411703
C	1.711380	-0.300359	0.082618
C	2.742276	-2.517091	-0.898556
C	3.293617	-1.786742	1.447321
C	3.958460	0.936716	0.362045
C	0.584428	-0.337670	-0.866420
C	5.256433	1.157034	0.137829
C	-1.794350	-0.144602	-0.971667
C	6.032550	2.132818	0.968713
C	6.044423	0.463659	-0.930560
C	-2.556422	-1.455720	-0.821682
C	-2.703112	0.903826	-0.389745
C	-3.912787	0.408005	-0.087903
C	-3.932040	-1.036217	-0.352446
C	-2.231279	2.299313	-0.229194
C	-5.085251	1.132486	0.476233
C	-5.048893	1.304871	1.968003
C	-4.069270	0.937499	2.784495
H	3.191389	0.070414	-1.492503
H	1.456274	0.089421	1.062451
H	3.722364	-2.996135	-0.945681
H	2.021921	-3.277804	-0.589875
H	2.487710	-2.203236	-1.908266
H	4.325202	-2.139440	1.378164
H	3.274954	-0.968985	2.167507
H	2.692016	-2.601664	1.854817
H	3.477897	1.477775	1.172383
H	-1.592277	0.087132	-2.020025
H	6.869617	1.641284	1.471827
H	6.466467	2.921399	0.347968
H	5.414710	2.607616	1.731092
H	6.471647	1.186292	-1.631059
H	6.889685	-0.074700	-0.493646
H	5.459775	-0.253386	-1.504918
H	-2.098693	-2.094971	-0.062594
H	-2.614890	-2.034656	-1.743880
H	-1.496303	2.365773	0.576288
H	-3.044213	2.983317	0.007985
H	-1.734879	2.650307	-1.136276
H	-5.180013	2.121228	0.016366
H	-6.006086	0.604667	0.210328
H	-5.927657	1.786986	2.385828
H	-4.139052	1.117166	3.849836
H	-3.163897	0.455604	2.434711

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	1.337030
O1	C12	1.430308
O2	C10	1.207296
O3	C18	1.212594
C4	C6	1.521861
C4	C8	1.508580
C4	C7	1.507559
C4	C5	1.497679
C5	H23	1.086446
C5	C9	1.484350
C5	C6	1.510696
C6	H24	1.084933
C6	C10	1.473800
C7	H25	1.091914
C7	H27	1.087577
C7	H26	1.092190
C8	H29	1.089836
C8	H28	1.092404
C8	H30	1.091822
C9	H31	1.086431
C9	C11	1.335495
C11	C14	1.497716
C11	C13	1.498292
C12	H32	1.092515
C12	C15	1.523903
C12	C16	1.504554
C13	H34	1.093375
C13	H35	1.090129
C13	H33	1.093348
C14	H37	1.093248
C14	H36	1.093352
C14	H38	1.088969
C15	C18	1.512776
C15	H40	1.090429
C15	H39	1.092873
C16	C19	1.481819
C16	C17	1.341738
C17	C18	1.468377
C17	C20	1.489226
C19	H43	1.091974
C19	H42	1.088567
C19	H41	1.092432
C20	H45	1.094183
C20	C21	1.502137
C20	H44	1.094563
C21	H46	1.085928
C21	C22	1.327133
C22	H47	1.082636
C22	H48	1.083638

Solvation input


CPCM Dielectric	-0.02925182Eh
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	-965.42905526	Eh
Nuclear Repulsion	1780.17160484	Eh
Electronic Energy	-2745.60066010	Eh
One Electron Energy	-4846.48023784	Eh
Two Electron Energy	2100.87957773	Eh
Potential Energy	-1926.42505733	Eh
Kinetic Energy	960.99600207	Eh
Virial Ratio	2.00461298
Dispersion correction	-0.022632221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.39639	-23.69070	1.70569
y	5.19047	-3.65541	1.53506
z	7.02958	-6.42662	0.60295
μ [Debye]			6.03072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42905526	Eh
Final Single Point Energy	-965.45168748
CPCM Dielectric	-0.02925182	Eh
Nuclear Repulsion	1780.17160484	Eh
Dispersion correction	-0.022632221	Eh

Report data

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