Bioallethrin_S_CONF221_octanol

Title:	Bioallethrin_S_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454186
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_CONF221_octanol
O	-0.357312	-0.399569	-1.708710
O	-0.115924	-0.017639	0.481860
O	-3.947512	-2.144103	0.816317
C	2.456504	1.479198	-0.587279
C	2.827745	0.192890	0.087233
C	1.761438	0.187069	-0.989714
C	1.725406	2.524878	0.218663
C	3.380871	2.078303	-1.620231
C	4.106269	-0.500530	-0.162574
C	0.357628	-0.080041	-0.627428
C	4.911736	-1.043294	0.756812
C	-1.756094	-0.661074	-1.579485
C	6.185606	-1.723229	0.351491
C	4.654712	-1.041925	2.232977
C	-2.135998	-1.902779	-0.779653
C	-2.537907	0.468937	-0.956415
C	-3.430783	0.014975	-0.063292
C	-3.271635	-1.434658	0.101059
C	-2.313478	1.865447	-1.400611
C	-4.421974	0.781503	0.751372
C	-3.884041	1.028527	2.131447
C	-4.370741	0.484627	3.239334
H	2.431061	0.098533	1.092384
H	2.055385	-0.199644	-1.959528
H	1.118517	2.107691	1.019308
H	2.448245	3.201591	0.679286
H	1.075833	3.129103	-0.418949
H	4.186967	2.634297	-1.136577
H	3.836639	1.333424	-2.271256
H	2.836395	2.777735	-2.257718
H	4.411185	-0.576381	-1.202290
H	-2.076691	-0.767121	-2.618475
H	6.206409	-2.759890	0.698661
H	6.325860	-1.728749	-0.729552
H	7.052961	-1.231333	0.800379
H	3.757973	-0.500391	2.526658
H	4.561457	-2.064379	2.608511
H	5.497326	-0.595890	2.767385
H	-1.321108	-2.280741	-0.159984
H	-2.459956	-2.727291	-1.416220
H	-2.248424	1.924839	-2.488698
H	-1.370495	2.254177	-1.007135
H	-3.103798	2.534957	-1.065557
H	-4.647554	1.735203	0.268137
H	-5.360342	0.225012	0.811751
H	-3.020152	1.684677	2.191001
H	-3.932359	0.689508	4.208006
H	-5.224274	-0.183485	3.222676

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	1.428872
O1	C10	1.335069
O2	C10	1.207752
O3	C18	1.213143
C4	C5	1.499125
C4	C7	1.509137
C4	C8	1.510090
C4	C6	1.521403
C5	H23	1.084707
C5	C6	1.515539
C5	C9	1.475757
C6	H24	1.084662
C6	C10	1.474205
C7	H27	1.092512
C7	H25	1.087838
C7	H26	1.092067
C8	H28	1.092173
C8	H29	1.089221
C8	H30	1.091810
C9	C11	1.337401
C9	H31	1.086157
C11	C14	1.498375
C11	C13	1.499780
C12	C15	1.525087
C12	H32	1.092487
C12	C16	1.508765
C13	H34	1.090117
C13	H33	1.093447
C13	H35	1.093511
C14	H38	1.092949
C14	H36	1.087956
C14	H37	1.093222
C15	H39	1.091279
C15	H40	1.090865
C15	C18	1.511444
C16	C19	1.482538
C16	C17	1.342005
C17	C18	1.467575
C17	C20	1.494558
C19	H42	1.093230
C19	H41	1.091647
C19	H43	1.088628
C20	H45	1.092640
C20	H44	1.092678
C20	C21	1.501666
C21	H46	1.086455
C21	C22	1.326694
C22	H47	1.082811
C22	H48	1.084052

Solvation input


CPCM Dielectric	-0.03257748Eh
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	-965.42701113	Eh
Nuclear Repulsion	1820.45165404	Eh
Electronic Energy	-2785.87866517	Eh
One Electron Energy	-4927.73640362	Eh
Two Electron Energy	2141.85773846	Eh
Potential Energy	-1926.42144941	Eh
Kinetic Energy	960.99443829	Eh
Virial Ratio	2.00461249
Dispersion correction	-0.023256867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.26594	-19.66469	1.60125
y	9.81482	-8.28684	1.52799
z	3.01932	-5.04691	-2.02760
μ [Debye]			7.62959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42701113	Eh
Final Single Point Energy	-965.45026799
CPCM Dielectric	-0.03257748	Eh
Nuclear Repulsion	1820.45165404	Eh
Dispersion correction	-0.023256867	Eh

Report data

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