Bioallethrin_CONF50_octanol

Title:	Bioallethrin_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453998
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_CONF50_octanol
O	-0.165438	0.383664	1.482116
O	-0.070050	-0.155137	-0.686697
O	-3.744616	2.414903	-0.880036
C	2.424707	-1.810063	0.349745
C	2.857238	-0.604410	-0.409350
C	1.849087	-0.445718	0.712095
C	3.350362	-2.404383	1.383612
C	1.568630	-2.842011	-0.341786
C	4.213570	-0.011784	-0.277421
C	0.460275	-0.074962	0.396547
C	4.489992	1.285868	-0.430902
C	-1.528875	0.796291	1.401324
C	3.446300	2.318994	-0.725560
C	5.887953	1.809259	-0.306049
C	-1.819718	2.024928	0.545105
C	-2.482361	-0.261653	0.907798
C	-3.413675	0.258458	0.092513
C	-3.094192	1.662475	-0.184792
C	-2.376373	-1.661577	1.382072
C	-4.602044	-0.421603	-0.497743
C	-4.342577	-1.176417	-1.768485
C	-3.175175	-1.318028	-2.383181
H	2.412752	-0.520128	-1.398522
H	2.223045	-0.031554	1.641652
H	4.054878	-3.097077	0.918150
H	3.928838	-1.649607	1.916572
H	2.781209	-2.966575	2.126543
H	0.907841	-3.345864	0.367122
H	0.955624	-2.426770	-1.139043
H	2.207825	-3.605706	-0.789990
H	5.031815	-0.694982	-0.066563
H	-1.774829	1.003307	2.445831
H	3.381362	3.044239	0.090554
H	2.452716	1.900669	-0.878244
H	3.708470	2.888888	-1.620736
H	6.603832	1.021511	-0.070985
H	5.952859	2.568802	0.477771
H	6.210779	2.294041	-1.231281
H	-1.031272	2.238177	-0.178775
H	-1.961416	2.928709	1.138876
H	-1.572379	-2.184130	0.856034
H	-2.139197	-1.705535	2.446547
H	-3.293170	-2.222808	1.206747
H	-5.385957	0.318330	-0.688343
H	-5.037704	-1.114373	0.229283
H	-5.223196	-1.642360	-2.201134
H	-3.100462	-1.887362	-3.301265
H	-2.258521	-0.879212	-2.009792

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	1.334284
O1	C12	1.426797
O2	C10	1.208756
O3	C18	1.213492
C4	C6	1.524491
C4	C7	1.509614
C4	C5	1.488928
C4	C8	1.508642
C5	C6	1.516308
C5	H23	1.087719
C5	C9	1.486017
C6	H24	1.084183
C6	C10	1.471676
C7	H26	1.090123
C7	H25	1.092164
C7	H27	1.091761
C8	H28	1.092273
C8	H30	1.092102
C8	H29	1.088035
C9	C11	1.335615
C9	H31	1.086621
C11	C14	1.497939
C11	C13	1.497820
C12	H32	1.092860
C12	C15	1.525533
C12	C16	1.507299
C13	H35	1.093093
C13	H34	1.088815
C13	H33	1.093727
C14	H37	1.093386
C14	H36	1.090085
C14	H38	1.093291
C15	H40	1.090625
C15	H39	1.091386
C15	C18	1.512748
C16	C19	1.481876
C16	C17	1.342591
C17	C18	1.466367
C17	C20	1.491008
C19	H42	1.091463
C19	H41	1.093702
C19	H43	1.089145
C20	H45	1.094667
C20	C21	1.500617
C20	H44	1.094691
C21	C22	1.326926
C21	H46	1.086176
C22	H48	1.082697
C22	H47	1.082867

Solvation input


CPCM Dielectric	-0.02957450Eh
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	-965.42574514	Eh
Nuclear Repulsion	1853.24996600	Eh
Electronic Energy	-2818.67571114	Eh
One Electron Energy	-4993.20505199	Eh
Two Electron Energy	2174.52934085	Eh
Potential Energy	-1926.41952330	Eh
Kinetic Energy	960.99377816	Eh
Virial Ratio	2.00461186
Dispersion correction	-0.025062256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.64796	-17.25575	1.39222
y	-8.95465	7.64769	-1.30696
z	0.50395	1.65775	2.16169
μ [Debye]			7.33137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42574514	Eh
Final Single Point Energy	-965.45080739
CPCM Dielectric	-0.0295745	Eh
Nuclear Repulsion	1853.249966	Eh
Dispersion correction	-0.025062256	Eh

Report data

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