Bioallethrin_CONF206_octanol

Title:	Bioallethrin_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453958
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_CONF206_octanol
O	-0.338574	0.012961	1.442433
O	0.138539	0.091095	-0.742006
O	-3.786805	2.343220	-0.822613
C	2.663377	-1.512257	0.390901
C	3.036372	-0.144949	-0.099475
C	1.875886	-0.300196	0.861662
C	3.505517	-2.193352	1.441975
C	2.057264	-2.479384	-0.595629
C	4.249606	0.569045	0.343611
C	0.497003	-0.043957	0.403199
C	5.066174	1.300059	-0.422805
C	-1.724815	0.282848	1.232766
C	4.895657	1.514055	-1.896587
C	6.249234	2.003418	0.172562
C	-2.062973	1.690158	0.754343
C	-2.413749	-0.640739	0.260503
C	-3.240429	0.031761	-0.555228
C	-3.131869	1.470000	-0.291992
C	-2.213578	-2.108340	0.337916
C	-4.180074	-0.522062	-1.570246
C	-5.547819	-0.848982	-1.044450
C	-5.946610	-0.785288	0.219733
H	2.728872	0.046954	-1.121715
H	2.060712	-0.020597	1.893380
H	3.883255	-1.505428	2.197343
H	2.922047	-2.957198	1.959969
H	4.364836	-2.688851	0.985064
H	1.372966	-3.171087	-0.099204
H	1.515939	-1.987397	-1.401538
H	2.847459	-3.076845	-1.055226
H	4.483240	0.502076	1.402380
H	-2.153762	0.109014	2.222743
H	5.843552	1.359430	-2.418053
H	4.595626	2.545234	-2.105213
H	4.159184	0.857956	-2.356969
H	6.200238	3.079781	-0.015043
H	7.182681	1.656151	-0.278645
H	6.320896	1.854886	1.250159
H	-1.211205	2.201617	0.301196
H	-2.431219	2.331751	1.555655
H	-1.270957	-2.397779	-0.134347
H	-2.161474	-2.442014	1.375718
H	-3.011929	-2.657257	-0.158444
H	-3.759446	-1.422905	-2.027043
H	-4.287330	0.189428	-2.394723
H	-6.255647	-1.174836	-1.800830
H	-6.959951	-1.049264	0.494673
H	-5.294964	-0.467560	1.025132

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	1.334704
O1	C12	1.427748
O2	C10	1.207572
O3	C18	1.213677
C4	C6	1.520148
C4	C5	1.499708
C4	C8	1.508625
C4	C7	1.509254
C5	H23	1.084600
C5	C6	1.514798
C5	C9	1.475822
C6	H24	1.084794
C6	C10	1.475522
C7	H25	1.089269
C7	H27	1.092115
C7	H26	1.091886
C8	H28	1.092316
C8	H29	1.088381
C8	H30	1.092061
C9	H31	1.086306
C9	C11	1.337370
C11	C13	1.498968
C11	C14	1.499602
C12	C15	1.524389
C12	H32	1.092826
C12	C16	1.507627
C13	H33	1.092859
C13	H34	1.094017
C13	H35	1.088490
C14	H37	1.093392
C14	H36	1.093688
C14	H38	1.090143
C15	H39	1.091990
C15	H40	1.090572
C15	C18	1.511895
C16	C19	1.483211
C16	C17	1.342041
C17	C18	1.466155
C17	C20	1.489938
C19	H42	1.091369
C19	H41	1.093317
C19	H43	1.088599
C20	H44	1.094125
C20	C21	1.501354
C20	H45	1.094296
C21	C22	1.327121
C21	H46	1.085961
C22	H48	1.083633
C22	H47	1.082652

Solvation input


CPCM Dielectric	-0.03205881Eh
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	-965.42664530	Eh
Nuclear Repulsion	1810.58769882	Eh
Electronic Energy	-2776.01434412	Eh
One Electron Energy	-4907.73702152	Eh
Two Electron Energy	2131.72267740	Eh
Potential Energy	-1926.41423057	Eh
Kinetic Energy	960.98758527	Eh
Virial Ratio	2.00461927
Dispersion correction	-0.023434496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.14497	-18.59994	1.54504
y	-9.30072	7.40947	-1.89126
z	-0.39106	1.81181	1.42074
μ [Debye]			7.18142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4266453	Eh
Final Single Point Energy	-965.4500798
CPCM Dielectric	-0.03205881	Eh
Nuclear Repulsion	1810.58769882	Eh
Dispersion correction	-0.023434496	Eh

Report data

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