Bioallethrin_S_CONF15_octanol

Title:	Bioallethrin_S_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454165
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_CONF15_octanol
O	-0.422523	-0.050269	-0.963089
O	0.565220	1.833894	-0.258088
O	-4.933136	-0.968378	-1.412539
C	3.012876	0.615388	-1.826430
C	3.185885	0.410142	-0.353281
C	1.886533	-0.010707	-1.020680
C	2.894812	2.028471	-2.343178
C	3.708793	-0.305417	-2.800172
C	4.063656	-0.624656	0.225729
C	0.642490	0.713275	-0.702879
C	4.842840	-0.490186	1.304471
C	-1.737749	0.447437	-0.700107
C	5.667796	-1.639532	1.802226
C	4.968007	0.760784	2.119968
C	-2.710868	-0.052109	-1.758000
C	-2.262950	-0.102270	0.604058
C	-3.460864	-0.688006	0.448189
C	-3.860957	-0.623237	-0.962490
C	-1.506229	0.085434	1.864462
C	-4.349455	-1.268562	1.503665
C	-5.184981	-0.206907	2.155461
C	-5.189135	0.053488	3.456757
H	3.096132	1.323304	0.224966
H	1.754281	-1.074859	-1.182496
H	3.882460	2.393002	-2.633093
H	2.257862	2.071861	-3.229366
H	2.496470	2.724832	-1.608476
H	4.747134	0.001985	-2.942734
H	3.712338	-1.345968	-2.477516
H	3.218076	-0.269270	-3.774862
H	4.056755	-1.590694	-0.270673
H	-1.721831	1.539079	-0.660032
H	5.427862	-1.872252	2.843505
H	5.515859	-2.544426	1.213895
H	6.733902	-1.398054	1.780263
H	6.018770	0.997581	2.298629
H	4.510867	1.634719	1.662783
H	4.513246	0.627392	3.104291
H	-2.267613	-0.849009	-2.360685
H	-3.046361	0.727994	-2.441807
H	-0.521025	-0.383369	1.807564
H	-2.026140	-0.333412	2.723562
H	-1.338464	1.148029	2.053537
H	-5.004560	-2.012980	1.042175
H	-3.758494	-1.793247	2.256420
H	-5.817496	0.375569	1.491835
H	-5.808296	0.837837	3.873018
H	-4.570662	-0.500245	4.154157

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	1.336024
O1	C12	1.430626
O2	C10	1.208138
O3	C18	1.212944
C4	C5	1.497406
C4	C7	1.509229
C4	C8	1.510085
C4	C6	1.519828
C5	H23	1.084569
C5	C9	1.475311
C5	C6	1.520148
C6	H24	1.084479
C6	C10	1.474039
C7	H25	1.091963
C7	H27	1.087834
C7	H26	1.092207
C8	H28	1.092233
C8	H29	1.089434
C8	H30	1.091847
C9	C11	1.337495
C9	H31	1.086136
C11	C13	1.499770
C11	C14	1.498542
C12	C15	1.521724
C12	H32	1.092493
C12	C16	1.509589
C13	H34	1.089978
C13	H35	1.093333
C13	H33	1.093613
C14	H38	1.092471
C14	H36	1.091831
C14	H37	1.087087
C15	H40	1.090279
C15	H39	1.093048
C15	C18	1.510539
C16	C17	1.342527
C16	C19	1.482052
C17	C20	1.496886
C17	C18	1.467748
C19	H43	1.092247
C19	H42	1.088022
C19	H41	1.092539
C20	H45	1.091407
C20	C21	1.500018
C20	H44	1.093752
C21	C22	1.327100
C21	H46	1.086164
C22	H47	1.082514
C22	H48	1.084203

Solvation input


CPCM Dielectric	-0.02815717Eh
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	-965.42984162	Eh
Nuclear Repulsion	1771.46812638	Eh
Electronic Energy	-2736.89796800	Eh
One Electron Energy	-4829.00742334	Eh
Two Electron Energy	2092.10945534	Eh
Potential Energy	-1926.41655075	Eh
Kinetic Energy	960.98670913	Eh
Virial Ratio	2.00462351
Dispersion correction	-0.021775655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.97468	-21.92436	2.05031
y	0.20187	-0.45618	-0.25431
z	8.10373	-7.47424	0.62948
μ [Debye]			5.48975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42984162	Eh
Final Single Point Energy	-965.45161728
CPCM Dielectric	-0.02815717	Eh
Nuclear Repulsion	1771.46812638	Eh
Dispersion correction	-0.021775655	Eh

Report data

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