Bioresmethrin_CONF801_octanol

Title:	Bioresmethrin_CONF801_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454641
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_CONF801_octanol
O	-1.526822	1.723932	0.266794
O	-3.506665	2.674037	0.652382
O	2.419527	2.397096	-1.303814
C	-3.300583	-0.656532	-0.629718
C	-2.521103	-0.932567	0.624087
C	-3.383297	0.310511	0.540609
C	-2.542094	-0.290900	-1.883304
C	-4.551912	-1.451530	-0.917392
C	-2.888615	-2.009887	1.564893
C	-2.831858	1.682149	0.494080
C	-2.073604	-2.953358	2.048867
C	-2.587696	-3.992132	3.000487
C	-0.619012	-3.086506	1.713090
C	-0.890135	3.004103	0.119050
C	0.531284	2.713525	-0.186740
C	1.502967	2.136025	0.693128
C	1.150292	2.845087	-1.382135
C	2.627148	1.960134	-0.038866
C	3.929836	1.309217	0.252194
C	3.987568	-0.071334	-0.361129
C	4.700102	-0.308720	-1.531089
C	3.279793	-1.121936	0.219519
C	4.708343	-1.572344	-2.110012
C	3.287633	-2.383939	-0.354534
C	4.003081	-2.613111	-1.523813
H	-1.457650	-0.748125	0.524664
H	-4.326896	0.278010	1.075540
H	-1.570192	0.156537	-1.686623
H	-2.366516	-1.189923	-2.477826
H	-3.114828	0.402529	-2.503202
H	-4.298880	-2.412691	-1.370245
H	-5.143541	-1.652134	-0.025059
H	-5.192611	-0.915535	-1.620611
H	-3.926384	-2.029679	1.885936
H	-2.443416	-4.998813	2.598476
H	-3.648930	-3.866272	3.215446
H	-2.046222	-3.960167	3.949951
H	-0.007006	-3.036382	2.617734
H	-0.251350	-2.329008	1.023018
H	-0.419360	-4.062859	1.263098
H	-0.995089	3.575347	1.043843
H	-1.358774	3.570413	-0.688342
H	1.369930	1.874047	1.731509
H	0.824064	3.231327	-2.335636
H	4.042737	1.245732	1.335694
H	4.755493	1.921479	-0.118887
H	5.254579	0.498694	-1.994967
H	2.714766	-0.949969	1.129018
H	5.266748	-1.741728	-3.022067
H	2.734061	-3.190001	0.110893
H	4.009567	-3.597330	-1.974541

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	1.437371
O1	C10	1.325339
O2	C10	1.210069
O3	C17	1.348254
O3	C18	1.354303
C4	C7	1.510123
C4	C6	1.520421
C4	C8	1.510166
C4	C5	1.501936
C5	C9	1.476753
C5	C6	1.515120
C5	H26	1.083899
C6	C10	1.479068
C6	H27	1.085167
C7	H28	1.087877
C7	H30	1.092310
C7	H29	1.092029
C8	H33	1.091926
C8	H32	1.089277
C8	H31	1.092214
C9	H34	1.086474
C9	C11	1.337390
C11	C12	1.499641
C11	C13	1.498770
C12	H35	1.093543
C12	H36	1.090076
C12	H37	1.093480
C13	H39	1.088659
C13	H40	1.093444
C13	H38	1.093364
C14	C15	1.482692
C14	H42	1.091884
C14	H41	1.092052
C15	C17	1.352571
C15	C16	1.432425
C16	C18	1.352973
C16	H43	1.079151
C17	H44	1.079245
C18	C19	1.485061
C19	H46	1.092829
C19	H45	1.091215
C19	C20	1.511760
C20	C21	1.390275
C20	C22	1.393507
C21	H47	1.083764
C21	C23	1.389952
C22	H48	1.084443
C22	C24	1.386452
C23	H49	1.082752
C23	C25	1.387162
C24	C25	1.389820
C24	H50	1.082959
C25	H51	1.082536

Solvation input


CPCM Dielectric	-0.02768766Eh
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	-1079.75324747	Eh
Nuclear Repulsion	2129.45239608	Eh
Electronic Energy	-3209.20564355	Eh
One Electron Energy	-5697.42731893	Eh
Two Electron Energy	2488.22167538	Eh
Potential Energy	-2154.60817597	Eh
Kinetic Energy	1074.85492850	Eh
Virial Ratio	2.00455719
Dispersion correction	-0.023530087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.83944	12.88882	1.04938
y	-21.96450	20.87168	-1.09282
z	3.32456	-3.44348	-0.11892
μ [Debye]			3.86286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75324747	Eh
Final Single Point Energy	-1079.77677756
CPCM Dielectric	-0.02768766	Eh
Nuclear Repulsion	2129.45239608	Eh
Dispersion correction	-0.023530087	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License