Bioallethrin_S_CONF132_octanol

Title:	Bioallethrin_S_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454160
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_CONF132_octanol
O	-0.423100	-0.037699	-0.914203
O	0.579742	1.960331	-1.078518
O	-4.978690	-0.909685	-1.007005
C	2.994861	0.155215	-2.030516
C	3.198001	0.630259	-0.634580
C	1.886207	-0.041673	-1.004651
C	2.844799	1.172672	-3.134245
C	3.671772	-1.115433	-2.485590
C	4.129486	-0.020089	0.321110
C	0.648672	0.755857	-1.009054
C	4.039626	0.079646	1.650151
C	-1.726777	0.541491	-0.826895
C	5.046804	-0.564024	2.552828
C	2.945633	0.828203	2.347213
C	-2.730539	-0.255850	-1.645794
C	-2.237754	0.466725	0.589475
C	-3.474498	-0.052248	0.643521
C	-3.891339	-0.468213	-0.701448
C	-1.410083	0.950863	1.719756
C	-4.338121	-0.241578	1.842508
C	-4.057674	-1.491261	2.625660
C	-3.089140	-2.369818	2.398474
H	3.102071	1.706773	-0.516378
H	1.758930	-1.064824	-0.669527
H	2.449790	2.125797	-2.789628
H	3.820318	1.370341	-3.583396
H	2.190208	0.801514	-3.925503
H	3.720821	-1.871693	-1.701976
H	3.134349	-1.552826	-3.329228
H	4.692553	-0.912388	-2.816907
H	4.954658	-0.588127	-0.099067
H	-1.692265	1.584070	-1.150730
H	4.568917	-1.275383	3.231754
H	5.818293	-1.096096	1.996129
H	5.540086	0.179703	3.184580
H	2.409174	0.170759	3.036661
H	3.357561	1.637497	2.956265
H	2.215662	1.264521	1.666834
H	-2.323236	-1.231390	-1.924383
H	-3.044351	0.243647	-2.562528
H	-1.967409	0.982157	2.654296
H	-1.012545	1.947750	1.518846
H	-0.550456	0.292707	1.871120
H	-4.246880	0.616289	2.516243
H	-5.388850	-0.252452	1.537335
H	-4.729985	-1.658225	3.461946
H	-2.971073	-3.237757	3.034453
H	-2.382103	-2.268080	1.583578

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	1.336945
O1	C12	1.429216
O2	C10	1.208443
O3	C18	1.212681
C4	C7	1.508627
C4	C5	1.488479
C4	C8	1.509916
C4	C6	1.523246
C5	H23	1.087224
C5	C6	1.519621
C5	C9	1.484574
C6	H24	1.084134
C6	C10	1.472266
C7	H26	1.091992
C7	H25	1.087768
C7	H27	1.091942
C8	H30	1.092242
C8	H28	1.090131
C8	H29	1.091724
C9	H31	1.086335
C9	C11	1.335804
C11	C13	1.497847
C11	C14	1.497683
C12	C16	1.507578
C12	H32	1.092260
C12	C15	1.521146
C13	H33	1.093320
C13	H34	1.090050
C13	H35	1.093420
C14	H37	1.093428
C14	H38	1.089104
C14	H36	1.093325
C15	H39	1.093246
C15	C18	1.511405
C15	H40	1.090127
C16	C19	1.482216
C16	C17	1.342308
C17	C18	1.468239
C17	C20	1.489718
C19	H42	1.091872
C19	H43	1.093178
C19	H41	1.088557
C20	C21	1.501228
C20	H45	1.094203
C20	H44	1.094614
C21	C22	1.327228
C21	H46	1.085934
C22	H48	1.083655
C22	H47	1.082463

Solvation input


CPCM Dielectric	-0.02828686Eh
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	-965.42827208	Eh
Nuclear Repulsion	1816.24412396	Eh
Electronic Energy	-2781.67239604	Eh
One Electron Energy	-4918.47963801	Eh
Two Electron Energy	2136.80724197	Eh
Potential Energy	-1926.41882559	Eh
Kinetic Energy	960.99055351	Eh
Virial Ratio	2.00461786
Dispersion correction	-0.023674053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.91188	-20.06495	1.84692
y	-2.07280	2.10658	0.03378
z	8.57594	-7.56338	1.01256
μ [Debye]			5.35442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42827208	Eh
Final Single Point Energy	-965.45194613
CPCM Dielectric	-0.02828686	Eh
Nuclear Repulsion	1816.24412396	Eh
Dispersion correction	-0.023674053	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License