Bioresmethrin_CONF496_octanol

Title:	Bioresmethrin_CONF496_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454579
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF496_octanol
O	-1.413372	1.934079	0.956609
O	-0.627001	-0.010286	1.730607
O	1.708358	1.610426	-1.823203
C	-3.041273	-1.110865	0.014154
C	-3.390977	-1.150125	1.471383
C	-2.860213	0.132412	0.872042
C	-1.847877	-1.899856	-0.464149
C	-4.154401	-1.045949	-1.003113
C	-4.792590	-1.189224	1.950893
C	-1.523560	0.633299	1.241260
C	-5.367795	-2.211581	2.590817
C	-6.787671	-2.129816	3.062635
C	-4.669253	-3.499250	2.907911
C	-0.157724	2.567174	1.187409
C	0.810358	2.273195	0.094792
C	2.208354	2.582338	0.098633
C	0.566559	1.687948	-1.099781
C	2.700804	2.157894	-1.089547
C	4.067355	2.151821	-1.668159
C	4.627357	0.756879	-1.825318
C	4.786409	-0.065484	-0.711519
C	5.000160	0.272001	-3.073541
C	5.311430	-1.341764	-0.843451
C	5.528389	-1.006781	-3.209266
C	5.686044	-1.816850	-2.094859
H	-2.672077	-1.686518	2.083280
H	-3.593529	0.910846	0.689179
H	-2.174093	-2.890296	-0.789366
H	-1.370983	-1.417006	-1.320567
H	-1.089527	-2.045829	0.302649
H	-4.548727	-2.045625	-1.200680
H	-4.987823	-0.422560	-0.679723
H	-3.787855	-0.642672	-1.949379
H	-5.392170	-0.302221	1.765687
H	-7.403865	-2.901180	2.592684
H	-7.239985	-1.161279	2.848451
H	-6.853656	-2.299802	4.140999
H	-5.306987	-4.352595	2.664242
H	-4.453791	-3.573315	3.977900
H	-3.730996	-3.627363	2.370178
H	0.253813	2.286098	2.159808
H	-0.381349	3.634690	1.229172
H	2.770698	3.052404	0.890674
H	-0.321858	1.289918	-1.564958
H	4.709129	2.738657	-1.007295
H	4.071349	2.660612	-2.635897
H	4.497164	0.295444	0.269130
H	4.879446	0.898654	-3.949561
H	5.430542	-1.967262	0.032247
H	5.814756	-1.368679	-4.188725
H	6.096317	-2.813324	-2.198259

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	1.336112
O1	C14	1.425037
O2	C10	1.207261
O3	C17	1.353903
O3	C18	1.350156
C4	C6	1.521346
C4	C8	1.509338
C4	C5	1.499117
C4	C7	1.508468
C5	C9	1.481883
C5	C6	1.511893
C5	H26	1.085796
C6	H27	1.084966
C6	C10	1.474399
C7	H30	1.088293
C7	H29	1.092714
C7	H28	1.092316
C8	H33	1.091974
C8	H32	1.089856
C8	H31	1.092647
C9	H34	1.086541
C9	C11	1.336255
C11	C12	1.498448
C11	C13	1.498867
C12	H35	1.093413
C12	H37	1.093672
C12	H36	1.090196
C13	H38	1.092830
C13	H39	1.093977
C13	H40	1.088988
C14	C15	1.489100
C14	H41	1.092669
C14	H42	1.091486
C15	C16	1.431774
C15	C17	1.352389
C16	H43	1.079130
C16	C18	1.354412
C17	H44	1.078936
C18	C19	1.484012
C19	H45	1.092242
C19	H46	1.093344
C19	C20	1.511345
C20	C21	1.393602
C20	C22	1.390018
C21	C23	1.386342
C21	H47	1.084253
C22	H48	1.083825
C22	C24	1.390227
C23	H49	1.082720
C23	C25	1.389987
C24	C25	1.386712
C24	H50	1.082735
C25	H51	1.082578

Solvation input


CPCM Dielectric	-0.02733119Eh
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	-1079.75373530	Eh
Nuclear Repulsion	2059.15395527	Eh
Electronic Energy	-3138.90769057	Eh
One Electron Energy	-5557.69727187	Eh
Two Electron Energy	2418.78958130	Eh
Potential Energy	-2154.60036766	Eh
Kinetic Energy	1074.84663236	Eh
Virial Ratio	2.00456540
Dispersion correction	-0.022511962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.14333	24.57413	-0.56921
y	-16.57059	17.05513	0.48454
z	6.04691	-6.20684	-0.15993
μ [Debye]			1.94303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7537353	Eh
Final Single Point Energy	-1079.77624726
CPCM Dielectric	-0.02733119	Eh
Nuclear Repulsion	2059.15395527	Eh
Dispersion correction	-0.022511962	Eh

Report data

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