Bioallethrin_CONF111_octanol

Title:	Bioallethrin_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453928
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_CONF111_octanol
O	-0.329701	0.074356	0.938645
O	0.559356	-1.954240	1.273997
O	-4.669084	1.492632	0.627481
C	3.089602	-0.251071	2.049578
C	3.242208	-0.796415	0.671499
C	1.976923	-0.042077	1.029509
C	3.847441	0.998658	2.429433
C	2.904478	-1.204278	3.204054
C	4.202326	-0.218781	-0.305766
C	0.696076	-0.766064	1.099362
C	3.956087	-0.012506	-1.602099
C	-1.670660	-0.426129	0.967370
C	2.646096	-0.330707	-2.256001
C	4.993401	0.574383	-2.510509
C	-2.597998	0.629855	1.552850
C	-2.177900	-0.659551	-0.436751
C	-3.316657	0.011529	-0.670591
C	-3.674996	0.808717	0.509450
C	-1.454223	-1.560176	-1.366583
C	-4.138595	0.060003	-1.918457
C	-3.723842	1.226192	-2.768166
C	-4.472816	2.295334	-3.005820
H	3.100509	-1.872942	0.599826
H	1.898642	0.968807	0.645420
H	4.856249	0.750921	2.766799
H	3.937852	1.702495	1.601880
H	3.346431	1.517059	3.249366
H	2.454239	-2.150690	2.913155
H	3.875339	-1.431544	3.649375
H	2.283223	-0.761297	3.985288
H	5.187319	0.034188	0.078083
H	-1.708290	-1.355829	1.539392
H	2.804667	-0.904232	-3.172672
H	2.126449	0.584930	-2.552684
H	1.975114	-0.905183	-1.619782
H	4.623352	1.485187	-2.989281
H	5.245651	-0.117077	-3.318730
H	5.913270	0.823157	-1.981132
H	-2.080680	1.579708	1.706691
H	-3.029726	0.336839	2.510515
H	-1.300710	-2.542406	-0.915934
H	-1.986430	-1.693956	-2.306569
H	-0.463551	-1.163643	-1.603966
H	-5.196318	0.142621	-1.658853
H	-4.019609	-0.868372	-2.481921
H	-2.723264	1.170498	-3.188197
H	-4.109700	3.111967	-3.617180
H	-5.471816	2.398291	-2.597798

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	1.431601
O1	C10	1.335797
O2	C10	1.208698
O3	C18	1.212387
C4	C5	1.489896
C4	C8	1.508539
C4	C7	1.510110
C4	C6	1.523901
C5	C9	1.486787
C5	H23	1.088176
C5	C6	1.515963
C6	H24	1.084223
C6	C10	1.472958
C7	H26	1.090140
C7	H25	1.092192
C7	H27	1.091806
C8	H29	1.092031
C8	H30	1.092024
C8	H28	1.087673
C9	H31	1.086989
C9	C11	1.335538
C11	C14	1.498555
C11	C13	1.498304
C12	C16	1.511070
C12	H32	1.092230
C12	C15	1.522447
C13	H33	1.092868
C13	H35	1.088584
C13	H34	1.093821
C14	H37	1.093146
C14	H36	1.093491
C14	H38	1.090086
C15	H40	1.090582
C15	H39	1.092477
C15	C18	1.510166
C16	C17	1.342310
C16	C19	1.483045
C17	C20	1.495026
C17	C18	1.468473
C19	H43	1.093170
C19	H41	1.091525
C19	H42	1.088446
C20	H45	1.092488
C20	H44	1.092244
C20	C21	1.501340
C21	H46	1.086593
C21	C22	1.326841
C22	H47	1.082822
C22	H48	1.084012

Solvation input


CPCM Dielectric	-0.02863184Eh
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	-965.42799223	Eh
Nuclear Repulsion	1811.96930063	Eh
Electronic Energy	-2777.39729286	Eh
One Electron Energy	-4910.00744574	Eh
Two Electron Energy	2132.61015289	Eh
Potential Energy	-1926.41405304	Eh
Kinetic Energy	960.98606082	Eh
Virial Ratio	2.00462226
Dispersion correction	-0.023488472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92644	-18.12283	1.80360
y	0.88714	-1.25970	-0.37256
z	-7.90404	7.24131	-0.66273
μ [Debye]			4.97505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42799223	Eh
Final Single Point Energy	-965.4514807
CPCM Dielectric	-0.02863184	Eh
Nuclear Repulsion	1811.96930063	Eh
Dispersion correction	-0.023488472	Eh

Report data

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