Bioallethrin_S_CONF314_octanol

Title:	Bioallethrin_S_CONF314_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454202
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_CONF314_octanol
O	-0.134323	-0.337540	-0.865033
O	0.233194	0.265393	-2.988249
O	-3.716447	-2.144269	1.298690
C	2.293213	1.473858	-0.281389
C	2.632410	0.018122	-0.148019
C	1.982329	0.517968	-1.421874
C	1.193790	2.043147	0.583171
C	3.400382	2.466184	-0.544620
C	4.022504	-0.484219	-0.208448
C	0.619177	0.145507	-1.848459
C	4.645826	-1.184911	0.743848
C	-1.480128	-0.754413	-1.121449
C	6.052086	-1.666912	0.550584
C	4.026742	-1.564659	2.055178
C	-1.826017	-1.919474	-0.205405
C	-2.455259	0.339303	-0.754053
C	-3.351077	-0.079319	0.153821
C	-3.061909	-1.468019	0.534694
C	-2.375465	1.674076	-1.394714
C	-4.467210	0.682830	0.791650
C	-4.008150	1.280468	2.089939
C	-4.436089	0.906513	3.288696
H	1.971077	-0.529104	0.514666
H	2.642830	0.624585	-2.275915
H	0.465827	1.302040	0.905211
H	1.630793	2.475703	1.485593
H	0.659939	2.844486	0.066875
H	3.898628	2.736943	0.388917
H	4.160758	2.084356	-1.225511
H	2.998954	3.382504	-0.982494
H	4.573388	-0.264436	-1.118799
H	-1.590004	-1.020647	-2.174938
H	6.442798	-1.416602	-0.435830
H	6.722607	-1.234906	1.298460
H	6.115867	-2.751949	0.671897
H	3.105739	-1.029071	2.274971
H	3.804656	-2.634301	2.085106
H	4.720084	-1.373896	2.877254
H	-1.026300	-2.123629	0.510196
H	-2.016675	-2.845628	-0.748980
H	-2.351293	1.582529	-2.481985
H	-1.460921	2.195053	-1.101463
H	-3.216004	2.310374	-1.123494
H	-4.812812	1.474313	0.122585
H	-5.316173	0.018222	0.965177
H	-3.253868	2.058446	2.010395
H	-4.060193	1.372165	4.190999
H	-5.181688	0.129977	3.414794

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	1.329746
O1	C12	1.432035
O2	C10	1.209329
O3	C18	1.212198
C4	C5	1.500670
C4	C7	1.510061
C4	C6	1.520224
C4	C8	1.509909
C5	C6	1.514978
C5	C9	1.479310
C5	H23	1.084421
C6	C10	1.476105
C6	H24	1.084903
C7	H26	1.091990
C7	H27	1.092567
C7	H25	1.087603
C8	H30	1.092026
C8	H29	1.089760
C8	H28	1.092269
C9	H31	1.086516
C9	C11	1.336551
C11	C14	1.499020
C11	C13	1.499081
C12	C16	1.510654
C12	C15	1.521888
C12	H32	1.092150
C13	H33	1.090103
C13	H35	1.093659
C13	H34	1.093410
C14	H38	1.092210
C14	H36	1.087846
C14	H37	1.092864
C15	H40	1.090681
C15	C18	1.509631
C15	H39	1.092388
C16	C19	1.482711
C16	C17	1.342375
C17	C18	1.468731
C17	C20	1.494473
C19	H42	1.092613
C19	H41	1.091386
C19	H43	1.088550
C20	C21	1.501153
C20	H44	1.092490
C20	H45	1.092041
C21	H46	1.086517
C21	C22	1.326647
C22	H47	1.082719
C22	H48	1.083894

Solvation input


CPCM Dielectric	-0.03069616Eh
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	-965.42694366	Eh
Nuclear Repulsion	1818.48864017	Eh
Electronic Energy	-2783.91558384	Eh
One Electron Energy	-4922.80226441	Eh
Two Electron Energy	2138.88668057	Eh
Potential Energy	-1926.42381209	Eh
Kinetic Energy	960.99686842	Eh
Virial Ratio	2.00460987
Dispersion correction	-0.023593313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.13229	-16.87902	1.25328
y	8.50339	-7.31390	1.18949
z	9.15061	-9.09128	0.05933
μ [Debye]			4.39452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42694366	Eh
Final Single Point Energy	-965.45053698
CPCM Dielectric	-0.03069616	Eh
Nuclear Repulsion	1818.48864017	Eh
Dispersion correction	-0.023593313	Eh

Report data

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