Bioallethrin_CONF293_octanol

Title:	Bioallethrin_CONF293_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453977
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_CONF293_octanol
O	-0.181816	0.322693	0.821137
O	0.213068	-0.312956	2.930130
O	-3.742551	2.300555	-1.226338
C	2.194042	-1.527882	0.161344
C	2.578753	-0.081675	0.058715
C	1.923797	-0.592933	1.328768
C	3.259599	-2.571140	0.399370
C	1.073047	-2.034209	-0.714238
C	3.980977	0.378478	0.114161
C	0.578682	-0.191460	1.783658
C	4.569966	1.241008	-0.721214
C	-1.510305	0.771206	1.112794
C	3.902786	1.892876	-1.893849
C	6.006197	1.629932	-0.534016
C	-1.838960	1.974781	0.241436
C	-2.521156	-0.281494	0.725744
C	-3.423961	0.192437	-0.147060
C	-3.101101	1.582900	-0.489147
C	-2.460360	-1.646563	1.300879
C	-4.576044	-0.523800	-0.760967
C	-4.241257	-1.259462	-2.026623
C	-3.041951	-1.374384	-2.583442
H	1.924260	0.497923	-0.582057
H	2.590458	-0.741775	2.171542
H	3.751514	-2.837840	-0.538515
H	4.029958	-2.242579	1.095944
H	2.815577	-3.480627	0.809041
H	0.510947	-2.828853	-0.218370
H	0.372317	-1.258777	-1.015195
H	1.493368	-2.457786	-1.628834
H	4.582038	-0.026116	0.923682
H	-1.596749	1.004781	2.176084
H	4.452933	1.676901	-2.813655
H	3.906776	2.980872	-1.783752
H	2.871974	1.579971	-2.049332
H	6.453897	1.153640	0.338396
H	6.107853	2.712233	-0.415359
H	6.604347	1.360056	-1.408705
H	-1.046043	2.179438	-0.481437
H	-1.994022	2.887852	0.817570
H	-3.334641	-2.240267	1.039864
H	-1.579817	-2.182301	0.937005
H	-2.380319	-1.609646	2.388715
H	-5.378515	0.188553	-0.976115
H	-5.008294	-1.234550	-0.050202
H	-5.090186	-1.734925	-2.508897
H	-2.910562	-1.928550	-3.504150
H	-2.152273	-0.920817	-2.162518

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	1.432170
O1	C10	1.330097
O2	C10	1.209476
O3	C18	1.212410
C4	C7	1.510118
C4	C5	1.500017
C4	C8	1.509848
C4	C6	1.519882
C5	C6	1.517691
C5	H23	1.083921
C5	C9	1.476837
C6	H24	1.084831
C6	C10	1.475615
C7	H26	1.089321
C7	H27	1.091857
C7	H25	1.092125
C8	H28	1.092383
C8	H30	1.092050
C8	H29	1.087609
C9	H31	1.086414
C9	C11	1.337429
C11	C14	1.499688
C11	C13	1.498377
C12	C15	1.521799
C12	H32	1.092069
C12	C16	1.509902
C13	H34	1.093560
C13	H35	1.088420
C13	H33	1.093321
C14	H37	1.093521
C14	H36	1.090134
C14	H38	1.093479
C15	H40	1.090721
C15	H39	1.092313
C15	C18	1.510074
C16	C17	1.342183
C16	C19	1.482528
C17	C18	1.467872
C17	C20	1.489017
C19	H43	1.091401
C19	H42	1.093058
C19	H41	1.088568
C20	H45	1.094163
C20	C21	1.501721
C20	H44	1.094393
C21	C22	1.327249
C21	H46	1.085971
C22	H47	1.082620
C22	H48	1.083710

Solvation input


CPCM Dielectric	-0.03091092Eh
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	-965.42733409	Eh
Nuclear Repulsion	1834.77484773	Eh
Electronic Energy	-2800.20218182	Eh
One Electron Energy	-4955.30582887	Eh
Two Electron Energy	2155.10364705	Eh
Potential Energy	-1926.41502831	Eh
Kinetic Energy	960.98769422	Eh
Virial Ratio	2.00461987
Dispersion correction	-0.024367586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.62083	-17.56179	1.05903
y	-8.74412	7.53355	-1.21058
z	-8.74789	8.63953	-0.10837
μ [Debye]			4.09757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42733409	Eh
Final Single Point Energy	-965.45170168
CPCM Dielectric	-0.03091092	Eh
Nuclear Repulsion	1834.77484773	Eh
Dispersion correction	-0.024367586	Eh

Report data

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