Bioallethrin_S_CONF190_octanol

Title:	Bioallethrin_S_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454174
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_CONF190_octanol
O	-0.272363	0.074352	-0.919262
O	0.678539	1.970578	-0.195851
O	-4.797996	-0.945392	-1.010563
C	3.084986	0.963272	-1.962801
C	3.337342	0.685742	-0.522529
C	2.022768	0.237207	-1.148462
C	2.871189	2.390360	-2.404574
C	3.771850	0.122567	-3.012532
C	4.310426	-0.321420	-0.035646
C	0.774193	0.878441	-0.705164
C	4.368663	-0.768251	1.222389
C	-1.576229	0.490377	-0.508612
C	5.403762	-1.762216	1.651286
C	3.420221	-0.333581	2.296838
C	-2.624063	0.015501	-1.503772
C	-1.962202	-0.152804	0.802167
C	-3.171603	-0.731692	0.726887
C	-3.696040	-0.602815	-0.638838
C	-1.079138	-0.039907	1.987943
C	-3.985522	-1.358733	1.813438
C	-4.927959	-0.349437	2.401292
C	-6.246748	-0.371055	2.259357
H	3.220972	1.554783	0.118872
H	1.932134	-0.821196	-1.364614
H	3.826231	2.826047	-2.705623
H	2.204312	2.438010	-3.267993
H	2.457347	3.025477	-1.624644
H	4.780054	0.496240	-3.204376
H	3.853466	-0.927040	-2.730315
H	3.221978	0.164994	-3.954630
H	5.030719	-0.706456	-0.751481
H	-1.602271	1.577244	-0.400635
H	4.937767	-2.668067	2.048290
H	6.061340	-2.053601	0.832242
H	6.026266	-1.359697	2.455051
H	3.959673	0.120626	3.132031
H	2.673974	0.381404	1.954540
H	2.887766	-1.194707	2.709285
H	-2.219447	-0.753278	-2.167353
H	-3.024065	0.813067	-2.129975
H	-0.907644	1.009266	2.239170
H	-0.098347	-0.480907	1.793207
H	-1.497574	-0.533499	2.862848
H	-4.546576	-2.204980	1.412299
H	-3.331546	-1.751741	2.594595
H	-4.464407	0.459893	2.957942
H	-6.872113	0.397465	2.695280
H	-6.750896	-1.152391	1.703047

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	1.428908
O1	C10	1.337040
O2	C10	1.208848
O3	C18	1.212372
C4	C8	1.510133
C4	C5	1.488318
C4	C6	1.522703
C4	C7	1.509123
C5	H23	1.086356
C5	C6	1.523509
C5	C9	1.482674
C6	H24	1.084045
C6	C10	1.471949
C7	H26	1.092011
C7	H25	1.092043
C7	H27	1.087626
C8	H30	1.091654
C8	H28	1.092205
C8	H29	1.089946
C9	C11	1.336301
C9	H31	1.086045
C11	C13	1.497781
C11	C14	1.497638
C12	C16	1.510231
C12	H32	1.092528
C12	C15	1.521120
C13	H35	1.093422
C13	H33	1.093311
C13	H34	1.090022
C14	H36	1.093096
C14	H38	1.093233
C14	H37	1.088695
C15	H40	1.090066
C15	C18	1.509821
C15	H39	1.093195
C16	C19	1.482772
C16	C17	1.342918
C17	C18	1.468621
C17	C20	1.495406
C19	H41	1.092378
C19	H42	1.092865
C19	H43	1.088201
C20	H45	1.091946
C20	C21	1.500813
C20	H44	1.091709
C21	C22	1.326581
C21	H46	1.086165
C22	H48	1.083574
C22	H47	1.082466

Solvation input


CPCM Dielectric	-0.02899737Eh
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	-965.42833540	Eh
Nuclear Repulsion	1792.76928573	Eh
Electronic Energy	-2758.19762114	Eh
One Electron Energy	-4871.64680052	Eh
Two Electron Energy	2113.44917939	Eh
Potential Energy	-1926.42307501	Eh
Kinetic Energy	960.99473961	Eh
Virial Ratio	2.00461355
Dispersion correction	-0.022839002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.27909	-18.14502	2.13408
y	-1.57710	1.22368	-0.35341
z	6.25250	-5.61175	0.64075
μ [Debye]			5.73442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4283354	Eh
Final Single Point Energy	-965.4511744
CPCM Dielectric	-0.02899737	Eh
Nuclear Repulsion	1792.76928573	Eh
Dispersion correction	-0.022839002	Eh

Report data

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