Bioallethrin_CONF211_octanol

Title:	Bioallethrin_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453960
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_CONF211_octanol
O	-0.395218	0.136498	1.453507
O	0.045759	0.320766	-0.731064
O	-4.062861	2.291047	-0.661153
C	2.617930	-1.266173	0.215910
C	2.960153	0.154962	-0.118128
C	1.813371	-0.124223	0.821694
C	3.502253	-2.023566	1.175134
C	2.023865	-2.141922	-0.859098
C	4.177047	0.821584	0.405967
C	0.424973	0.137930	0.401067
C	5.280011	1.082735	-0.301564
C	-1.796889	0.324238	1.262673
C	5.454226	0.712400	-1.742225
C	6.452630	1.780489	0.318163
C	-2.238216	1.719178	0.834385
C	-2.423725	-0.609662	0.260597
C	-3.314623	0.027146	-0.514910
C	-3.318826	1.455182	-0.190588
C	-2.103787	-2.060380	0.247689
C	-4.216079	-0.569404	-1.540013
C	-5.534352	-1.053012	-1.009288
C	-5.927660	-1.047634	0.258116
H	2.653866	0.458238	-1.115032
H	2.003193	0.045616	1.876420
H	4.358416	-2.449622	0.647218
H	3.889993	-1.396144	1.977583
H	2.953860	-2.848019	1.635795
H	1.467385	-1.585071	-1.610293
H	2.823779	-2.674516	-1.378128
H	1.358041	-2.894561	-0.430694
H	4.157931	1.116915	1.451436
H	-2.207098	0.087911	2.247858
H	4.607719	0.167373	-2.156563
H	6.342331	0.088066	-1.871425
H	5.614067	1.601867	-2.357730
H	6.691686	2.702133	-0.219528
H	7.349762	1.157083	0.272505
H	6.275391	2.038583	1.362382
H	-1.432850	2.290790	0.368121
H	-2.619740	2.318550	1.661609
H	-1.407020	-2.291240	-0.562092
H	-1.638497	-2.384180	1.178196
H	-2.997464	-2.663444	0.085185
H	-3.716720	-1.404487	-2.041175
H	-4.408679	0.161831	-2.331198
H	-6.208324	-1.445843	-1.764858
H	-6.902410	-1.427005	0.537361
H	-5.308456	-0.667779	1.062328

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	1.334296
O1	C12	1.427006
O2	C10	1.207871
O3	C18	1.213956
C4	C5	1.499441
C4	C8	1.508473
C4	C6	1.522609
C4	C7	1.508570
C5	C9	1.483203
C5	H23	1.086097
C5	C6	1.508747
C6	H24	1.085046
C6	C10	1.474212
C7	H25	1.092353
C7	H27	1.092093
C7	H26	1.089920
C8	H30	1.092391
C8	H28	1.088139
C8	H29	1.092205
C9	H31	1.086550
C9	C11	1.336162
C11	C13	1.497666
C11	C14	1.498652
C12	H32	1.093029
C12	C15	1.524486
C12	C16	1.506403
C13	H35	1.093411
C13	H33	1.088717
C13	H34	1.093259
C14	H36	1.093475
C14	H38	1.090147
C14	H37	1.093419
C15	H40	1.090462
C15	C18	1.512608
C15	H39	1.092134
C16	C17	1.341877
C16	C19	1.485634
C17	C18	1.464407
C17	C20	1.489742
C19	H42	1.089580
C19	H41	1.092944
C19	H43	1.090299
C20	H44	1.094480
C20	C21	1.501129
C20	H45	1.094428
C21	H46	1.086020
C21	C22	1.327039
C22	H48	1.083725
C22	H47	1.082607

Solvation input


CPCM Dielectric	-0.03128797Eh
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	-965.42532925	Eh
Nuclear Repulsion	1812.01762018	Eh
Electronic Energy	-2777.44294943	Eh
One Electron Energy	-4910.57750220	Eh
Two Electron Energy	2133.13455277	Eh
Potential Energy	-1926.42136370	Eh
Kinetic Energy	960.99603445	Eh
Virial Ratio	2.00460907
Dispersion correction	-0.024061195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.22407	-20.37794	1.84613
y	-11.10359	9.08608	-2.01751
z	-1.26953	2.50683	1.23730
μ [Debye]			7.62940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42532925	Eh
Final Single Point Energy	-965.44939045
CPCM Dielectric	-0.03128797	Eh
Nuclear Repulsion	1812.01762018	Eh
Dispersion correction	-0.024061195	Eh

Report data

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