Bioresmethrin_CONF148_octanol

Title:	Bioresmethrin_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454468
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_CONF148_octanol
O	-1.490198	1.591914	0.866905
O	-1.879158	1.449123	-1.329970
O	2.715041	2.367428	0.661419
C	-1.037381	-1.485504	0.403680
C	-2.174515	-1.180991	1.323315
C	-2.117116	-0.499448	-0.025520
C	0.347398	-0.994172	0.755777
C	-1.021454	-2.793875	-0.349090
C	-3.245761	-2.174766	1.601897
C	-1.823364	0.931012	-0.237521
C	-4.527323	-1.880494	1.835614
C	-5.532735	-2.952300	2.128038
C	-5.067442	-0.483786	1.832893
C	-0.894866	2.897640	0.731902
C	0.545984	2.751086	0.395561
C	1.133423	2.480292	-0.882564
C	1.561513	2.671066	1.288278
C	2.447294	2.243317	-0.660055
C	3.533075	1.737338	-1.542380
C	3.494949	0.226154	-1.573923
C	2.790079	-0.435817	-2.575227
C	4.083706	-0.523797	-0.559051
C	2.670599	-1.818948	-2.562917
C	3.964377	-1.907044	-0.543450
C	3.254566	-2.558672	-1.543262
H	-1.913464	-0.543606	2.163934
H	-2.791015	-0.884588	-0.783317
H	0.341469	-0.140252	1.430428
H	0.902629	-1.791734	1.254030
H	0.907425	-0.716599	-0.139972
H	-0.589808	-3.588390	0.264034
H	-2.015993	-3.114843	-0.659447
H	-0.408537	-2.707158	-1.248925
H	-2.943549	-3.217980	1.640536
H	-5.087740	-3.947500	2.123580
H	-6.340800	-2.941440	1.391466
H	-6.003103	-2.797868	3.102837
H	-4.325480	0.265781	1.561902
H	-5.457772	-0.222219	2.820500
H	-5.907414	-0.392715	1.139198
H	-1.021670	3.362938	1.708072
H	-1.435880	3.496157	-0.001000
H	0.636673	2.442490	-1.838649
H	1.606434	2.806166	2.358272
H	4.505093	2.094162	-1.194893
H	3.383924	2.135355	-2.546914
H	2.324978	0.136898	-3.369446
H	4.638390	-0.025077	0.227317
H	2.119007	-2.318386	-3.349587
H	4.425617	-2.477267	0.253084
H	3.158792	-3.636875	-1.529285

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	C14	1.441377
O1	C10	1.329492
O2	C10	1.210371
O3	C18	1.354026
O3	C17	1.347507
C4	C8	1.509553
C4	C5	1.493831
C4	C6	1.523925
C4	C7	1.510957
C5	C9	1.487536
C5	H26	1.086760
C5	C6	1.512333
C6	H27	1.084771
C6	C10	1.475619
C7	H29	1.092082
C7	H28	1.088287
C7	H30	1.092265
C8	H33	1.092195
C8	H31	1.092471
C8	H32	1.090160
C9	C11	1.335523
C9	H34	1.086794
C11	C12	1.498377
C11	C13	1.497508
C12	H35	1.090167
C12	H37	1.093311
C12	H36	1.093447
C13	H40	1.093188
C13	H38	1.088942
C13	H39	1.093683
C14	H42	1.089984
C14	H41	1.088802
C14	C15	1.486826
C15	C16	1.432486
C15	C17	1.354491
C16	C18	1.353486
C16	H43	1.078095
C17	H44	1.079424
C18	C19	1.487761
C19	C20	1.511994
C19	H45	1.092195
C19	H46	1.090758
C20	C22	1.392489
C20	C21	1.391997
C21	C23	1.388337
C21	H47	1.084023
C22	H48	1.083868
C22	C24	1.388472
C23	H49	1.082840
C23	C25	1.388490
C24	H50	1.082757
C24	C25	1.388551
C25	H51	1.082539

Solvation input


CPCM Dielectric	-0.02446140Eh
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	-1079.74836217	Eh
Nuclear Repulsion	2212.22271197	Eh
Electronic Energy	-3291.97107414	Eh
One Electron Energy	-5863.75219332	Eh
Two Electron Energy	2571.78111918	Eh
Potential Energy	-2154.60353299	Eh
Kinetic Energy	1074.85517082	Eh
Virial Ratio	2.00455242
Dispersion correction	-0.028430105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.28642	16.48542	0.19899
y	-17.38383	17.00469	-0.37914
z	6.29660	-5.36526	0.93134
μ [Debye]			2.60549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74836217	Eh
Final Single Point Energy	-1079.77679228
CPCM Dielectric	-0.0244614	Eh
Nuclear Repulsion	2212.22271197	Eh
Dispersion correction	-0.028430105	Eh

Report data

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