Bioallethrin_S_CONF326_octanol

Title:	Bioallethrin_S_CONF326_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454203
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_CONF326_octanol
O	-0.129078	-0.310732	-0.841538
O	0.248536	0.221331	-2.981732
O	-3.719278	-2.113693	1.323650
C	2.315275	1.508156	-0.318605
C	2.644392	0.056147	-0.130463
C	1.996214	0.513032	-1.422418
C	1.220409	2.113418	0.526894
C	3.423043	2.487722	-0.623310
C	4.028794	-0.459501	-0.173383
C	0.630377	0.137131	-1.837414
C	4.623392	-1.215462	0.755432
C	-1.473151	-0.736995	-1.093442
C	6.033930	-1.689994	0.571657
C	3.980992	-1.662842	2.033053
C	-1.816874	-1.893690	-0.166154
C	-2.452062	0.358024	-0.739295
C	-3.348838	-0.054196	0.170756
C	-3.061151	-1.441352	0.559283
C	-2.373093	1.683257	-1.399934
C	-4.471527	0.705167	0.800761
C	-4.047427	1.238902	2.138789
C	-4.523568	0.823299	3.305359
H	1.977806	-0.459103	0.551952
H	2.657113	0.583781	-2.279874
H	1.661620	2.581879	1.409152
H	0.684701	2.893444	-0.018767
H	0.493657	1.386248	0.881778
H	3.927224	2.792725	0.296164
H	4.178318	2.081363	-1.294888
H	3.019521	3.387482	-1.091953
H	4.607339	-0.197973	-1.055138
H	-1.581585	-1.014943	-2.144035
H	6.681181	-1.318476	1.370820
H	6.089771	-2.781237	0.614242
H	6.457936	-1.369751	-0.380120
H	4.602183	-1.387735	2.889161
H	2.991251	-1.243393	2.201596
H	3.889658	-2.752026	2.060032
H	-1.021216	-2.082349	0.558208
H	-1.996624	-2.827997	-0.699375
H	-2.373510	1.573721	-2.486186
H	-1.446962	2.199906	-1.136244
H	-3.200874	2.332323	-1.120434
H	-4.777964	1.530481	0.153900
H	-5.339030	0.051430	0.916972
H	-3.276186	2.004077	2.117642
H	-4.167120	1.238902	4.239498
H	-5.286052	0.055771	3.372649

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	1.330084
O1	C12	1.432371
O2	C10	1.209279
O3	C18	1.212201
C4	C5	1.500682
C4	C7	1.509948
C4	C6	1.520025
C4	C8	1.509816
C5	C6	1.515924
C5	H23	1.084209
C5	C9	1.477939
C6	C10	1.476155
C6	H24	1.084907
C7	H25	1.092017
C7	H26	1.092323
C7	H27	1.087606
C8	H30	1.091799
C8	H29	1.089305
C8	H28	1.092089
C9	H31	1.086556
C9	C11	1.337057
C11	C14	1.498380
C11	C13	1.499524
C12	C16	1.510878
C12	C15	1.521825
C12	H32	1.092135
C13	H35	1.090053
C13	H34	1.093500
C13	H33	1.093445
C14	H36	1.092924
C14	H37	1.088086
C14	H38	1.093340
C15	H40	1.090671
C15	C18	1.509667
C15	H39	1.092412
C16	C19	1.482876
C16	C17	1.342507
C17	C18	1.468986
C17	C20	1.494647
C19	H41	1.091761
C19	H42	1.092784
C19	H43	1.088406
C20	C21	1.501683
C20	H44	1.092463
C20	H45	1.092446
C21	H46	1.086624
C21	C22	1.326771
C22	H47	1.082773
C22	H48	1.083978

Solvation input


CPCM Dielectric	-0.03098619Eh
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	-965.42726026	Eh
Nuclear Repulsion	1816.43711357	Eh
Electronic Energy	-2781.86437383	Eh
One Electron Energy	-4918.71432583	Eh
Two Electron Energy	2136.84995199	Eh
Potential Energy	-1926.41633813	Eh
Kinetic Energy	960.98907786	Eh
Virial Ratio	2.00461835
Dispersion correction	-0.023439076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.03467	-16.77244	1.26223
y	8.35013	-7.13223	1.21790
z	8.82857	-8.78845	0.04011
μ [Debye]			4.45947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42726026	Eh
Final Single Point Energy	-965.45069934
CPCM Dielectric	-0.03098619	Eh
Nuclear Repulsion	1816.43711357	Eh
Dispersion correction	-0.023439076	Eh

Report data

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