Bioallethrin_CONF263_octanol

Title:	Bioallethrin_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453971
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_CONF263_octanol
O	-0.131557	0.400812	1.545541
O	-0.065269	-0.356303	-0.556246
O	-3.607547	2.226845	-1.083371
C	2.521093	-1.813465	0.519092
C	2.887615	-0.632828	-0.310748
C	1.890113	-0.460055	0.821387
C	3.493941	-2.309044	1.561691
C	1.699593	-2.918728	-0.097326
C	4.217709	0.025403	-0.234324
C	0.486452	-0.155233	0.499897
C	4.437706	1.318868	-0.484972
C	-1.494250	0.809183	1.421507
C	3.349536	2.284031	-0.841384
C	5.812898	1.908485	-0.413198
C	-1.756386	1.967654	0.464551
C	-2.439709	-0.284058	0.988928
C	-3.318057	0.158607	0.075642
C	-2.989327	1.538467	-0.298305
C	-2.366940	-1.628394	1.610010
C	-4.435937	-0.580107	-0.587210
C	-3.980575	-1.132036	-1.907313
C	-4.412686	-0.719519	-3.091864
H	2.422525	-0.616928	-1.293730
H	2.259459	0.022553	1.719109
H	2.967677	-2.852108	2.349052
H	4.218372	-2.995379	1.117810
H	4.050037	-1.500404	2.036240
H	1.082433	-3.415421	0.654765
H	1.045925	-2.573466	-0.895329
H	2.362375	-3.673971	-0.525071
H	5.065834	-0.604351	0.019757
H	-1.751730	1.097365	2.443505
H	2.374514	1.814331	-0.961398
H	3.584579	2.805500	-1.772689
H	3.254736	3.057227	-0.073753
H	6.105221	2.342384	-1.373144
H	6.565001	1.170201	-0.134620
H	5.852656	2.721857	0.316456
H	-0.935331	2.140770	-0.233935
H	-1.935154	2.910034	0.984175
H	-3.264223	-2.215408	1.422432
H	-1.520151	-2.193572	1.212177
H	-2.219276	-1.556300	2.688946
H	-5.286880	0.088868	-0.734153
H	-4.778317	-1.396211	0.053854
H	-3.223345	-1.909616	-1.855304
H	-4.036836	-1.153931	-4.009755
H	-5.162099	0.057286	-3.191682

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	1.335849
O1	C12	1.427965
O2	C10	1.208414
O3	C18	1.213420
C4	C6	1.523561
C4	C7	1.509650
C4	C5	1.488918
C4	C8	1.508787
C5	C6	1.518746
C5	H23	1.087573
C5	C9	1.486021
C6	H24	1.084081
C6	C10	1.471916
C7	H27	1.090109
C7	H26	1.092193
C7	H25	1.091700
C8	H29	1.087794
C8	H30	1.092080
C8	H28	1.092351
C9	C11	1.335767
C9	H31	1.086491
C11	C14	1.497983
C11	C13	1.497559
C12	H32	1.092623
C12	C15	1.525298
C12	C16	1.508706
C13	H34	1.092934
C13	H33	1.088894
C13	H35	1.093653
C14	H38	1.093412
C14	H37	1.090105
C14	H36	1.093260
C15	H40	1.090893
C15	H39	1.091780
C15	C18	1.512050
C16	C19	1.482659
C16	C17	1.342214
C17	C18	1.466940
C17	C20	1.494900
C19	H43	1.091378
C19	H42	1.093046
C19	H41	1.088525
C20	H45	1.092800
C20	C21	1.501550
C20	H44	1.092348
C21	H46	1.086615
C21	C22	1.326669
C22	H47	1.082821
C22	H48	1.083979

Solvation input


CPCM Dielectric	-0.03132852Eh
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	-965.42565165	Eh
Nuclear Repulsion	1841.09425939	Eh
Electronic Energy	-2806.51991105	Eh
One Electron Energy	-4969.01346708	Eh
Two Electron Energy	2162.49355603	Eh
Potential Energy	-1926.42179198	Eh
Kinetic Energy	960.99614033	Eh
Virial Ratio	2.00460929
Dispersion correction	-0.024138204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.72707	-16.21540	1.51167
y	-7.57835	6.47139	-1.10696
z	0.38414	1.86767	2.25181
μ [Debye]			7.44583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42565165	Eh
Final Single Point Energy	-965.44978986
CPCM Dielectric	-0.03132852	Eh
Nuclear Repulsion	1841.09425939	Eh
Dispersion correction	-0.024138204	Eh

Report data

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