Bioallethrin_CONF305_octanol

Title:	Bioallethrin_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453981
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_CONF305_octanol
O	-0.076638	0.361953	0.568128
O	0.464447	-0.084709	2.693089
O	-3.766518	2.251679	-1.350772
C	2.134562	-1.692556	-0.093418
C	2.568159	-0.294920	-0.375295
C	2.009077	-0.636054	0.996596
C	3.176846	-2.752407	0.173067
C	0.915624	-2.235560	-0.799584
C	3.994270	0.093858	-0.519765
C	0.735167	-0.105402	1.514092
C	4.459563	1.335626	-0.360189
C	-1.353577	0.905845	0.919550
C	3.591486	2.493854	0.025345
C	5.905172	1.662404	-0.576594
C	-1.723117	2.002234	-0.068562
C	-2.435162	-0.137278	0.768434
C	-3.403655	0.266894	-0.068211
C	-3.073219	1.591808	-0.606488
C	-2.374360	-1.421351	1.507412
C	-4.631789	-0.473817	-0.470899
C	-4.422240	-1.461965	-1.582688
C	-3.268178	-1.779276	-2.156559
H	1.880887	0.266239	-1.002233
H	2.741511	-0.735142	1.790000
H	3.549349	-3.173120	-0.763478
H	4.032408	-2.372086	0.731208
H	2.747285	-3.571826	0.752598
H	0.219147	-1.461862	-1.115735
H	1.227579	-2.771303	-1.698700
H	0.375010	-2.946076	-0.170707
H	4.693709	-0.685609	-0.808162
H	-1.327113	1.278988	1.945621
H	3.488355	3.193571	-0.808563
H	4.040448	3.059651	0.844877
H	2.589720	2.198869	0.333887
H	6.483752	0.790827	-0.883116
H	6.357672	2.065428	0.333350
H	6.022854	2.431369	-1.345047
H	-1.008012	2.059769	-0.892590
H	-1.770679	2.991386	0.388298
H	-3.274303	-2.016514	1.364182
H	-1.526012	-2.024888	1.175392
H	-2.239678	-1.249546	2.576921
H	-5.404896	0.236416	-0.779040
H	-5.057096	-1.003707	0.387031
H	-5.328172	-1.955442	-1.921973
H	-3.229408	-2.516036	-2.948927
H	-2.325167	-1.328241	-1.870541

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	1.431743
O1	C10	1.331276
O2	C10	1.209856
O3	C18	1.212457
C4	C6	1.523179
C4	C7	1.510184
C4	C5	1.490251
C4	C8	1.509746
C5	C6	1.520207
C5	C9	1.485198
C5	H23	1.086413
C6	C10	1.473852
C6	H24	1.084328
C7	H27	1.091708
C7	H26	1.090024
C7	H25	1.092188
C8	H29	1.092129
C8	H30	1.092054
C8	H28	1.087952
C9	C11	1.335646
C9	H31	1.086258
C11	C13	1.497894
C11	C14	1.497799
C12	H32	1.092134
C12	C16	1.510221
C12	C15	1.521510
C13	H34	1.092395
C13	H35	1.088921
C13	H33	1.093454
C14	H38	1.093470
C14	H36	1.090118
C14	H37	1.093244
C15	C18	1.510162
C15	H39	1.092569
C15	H40	1.090598
C16	C17	1.342128
C16	C19	1.482777
C17	C20	1.489672
C17	C18	1.467763
C19	H43	1.091561
C19	H42	1.092789
C19	H41	1.088408
C20	H44	1.094110
C20	C21	1.502139
C20	H45	1.094401
C21	C22	1.327356
C21	H46	1.085977
C22	H47	1.082666
C22	H48	1.083747

Solvation input


CPCM Dielectric	-0.02981188Eh
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	-965.42559418	Eh
Nuclear Repulsion	1848.29227772	Eh
Electronic Energy	-2813.71787190	Eh
One Electron Energy	-4982.33541486	Eh
Two Electron Energy	2168.61754297	Eh
Potential Energy	-1926.41799194	Eh
Kinetic Energy	960.99239776	Eh
Virial Ratio	2.00461314
Dispersion correction	-0.025279024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.98205	-15.92888	1.05317
y	-8.58680	7.48419	-1.10261
z	-4.47718	4.59467	0.11750
μ [Debye]			3.88715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42559418	Eh
Final Single Point Energy	-965.4508732
CPCM Dielectric	-0.02981188	Eh
Nuclear Repulsion	1848.29227772	Eh
Dispersion correction	-0.025279024	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License