Bioresmethrin_CONF2_octanol

Title:	Bioresmethrin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454489
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_CONF2_octanol
O	-1.906294	2.239695	0.801693
O	-1.927634	1.702254	-1.368666
O	2.311391	2.026893	1.037950
C	-3.562041	-0.817632	-0.511119
C	-2.114631	-1.141461	-0.364506
C	-2.672449	0.125671	0.273941
C	-4.102138	-0.442743	-1.869490
C	-4.560723	-1.578913	0.328641
C	-1.618470	-2.249458	0.491671
C	-2.158875	1.415434	-0.216760
C	-0.584041	-2.167300	1.333126
C	-0.156191	-3.340850	2.159596
C	0.216983	-0.916401	1.537093
C	-1.048239	3.371228	0.560236
C	0.359632	2.901851	0.446005
C	1.062691	2.485029	-0.730728
C	1.176324	2.600021	1.483719
C	2.235811	1.954829	-0.312742
C	3.317398	1.223768	-1.022231
C	3.111045	-0.270514	-0.909005
C	3.887136	-1.043434	-0.053372
C	2.091843	-0.888061	-1.631697
C	3.654087	-2.408241	0.075295
C	1.855574	-2.247970	-1.504895
C	2.637690	-3.014375	-0.648419
H	-1.524066	-0.948881	-1.258709
H	-2.797259	0.079970	1.349760
H	-3.354358	0.000340	-2.522296
H	-4.481940	-1.337261	-2.367864
H	-4.933676	0.259751	-1.783208
H	-4.181044	-1.812240	1.323777
H	-5.476697	-0.998030	0.454145
H	-4.832429	-2.520919	-0.152478
H	-2.137286	-3.200381	0.399187
H	-0.180017	-3.097132	3.225419
H	0.875377	-3.623650	1.932588
H	-0.789059	-4.213979	2.000400
H	1.280926	-1.150146	1.615149
H	-0.059917	-0.424849	2.474567
H	0.093471	-0.194082	0.733343
H	-1.182968	4.008648	1.432414
H	-1.370794	3.929688	-0.318782
H	0.728974	2.559383	-1.753337
H	1.081380	2.729209	2.551217
H	4.296085	1.501779	-0.624376
H	3.301880	1.525170	-2.071001
H	4.680961	-0.578516	0.519556
H	1.473095	-0.297897	-2.298645
H	4.267416	-2.997042	0.745760
H	1.060091	-2.710910	-2.075344
H	2.455795	-4.076988	-0.549660

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	1.334335
O1	C14	1.440461
O2	C10	1.209391
O3	C18	1.354723
O3	C17	1.347428
C4	C7	1.509112
C4	C6	1.515755
C4	C5	1.490422
C4	C8	1.510666
C5	H26	1.088785
C5	C9	1.485554
C5	C6	1.524598
C6	C10	1.472425
C6	H27	1.083998
C7	H28	1.087039
C7	H30	1.091970
C7	H29	1.092149
C8	H32	1.091872
C8	H33	1.092097
C8	H31	1.090364
C9	C11	1.335979
C9	H34	1.087188
C11	C12	1.497774
C11	C13	1.499330
C12	H35	1.093593
C12	H37	1.090055
C12	H36	1.093454
C13	H39	1.094146
C13	H38	1.092110
C13	H40	1.087664
C14	H41	1.088646
C14	H42	1.090226
C14	C15	1.488444
C15	C17	1.354599
C15	C16	1.432736
C16	C18	1.353527
C16	H43	1.078251
C17	H44	1.079470
C18	C19	1.485818
C19	H46	1.091331
C19	H45	1.092432
C19	C20	1.512706
C20	C21	1.389903
C20	C22	1.393708
C21	C23	1.390527
C21	H47	1.083768
C22	H48	1.084418
C22	C24	1.386093
C23	H49	1.082766
C23	C25	1.387164
C24	H50	1.082829
C24	C25	1.390192
C25	H51	1.082583

Solvation input


CPCM Dielectric	-0.02321396Eh
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	-1079.74976122	Eh
Nuclear Repulsion	2279.96024986	Eh
Electronic Energy	-3359.71001107	Eh
One Electron Energy	-5999.51636202	Eh
Two Electron Energy	2639.80635095	Eh
Potential Energy	-2154.61338188	Eh
Kinetic Energy	1074.86362066	Eh
Virial Ratio	2.00454582
Dispersion correction	-0.031183831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.02043	11.20603	0.18560
y	-16.43498	16.12322	-0.31176
z	2.98465	-2.15597	0.82869
μ [Debye]			2.29940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74976122	Eh
Final Single Point Energy	-1079.78094505
CPCM Dielectric	-0.02321396	Eh
Nuclear Repulsion	2279.96024986	Eh
Dispersion correction	-0.031183831	Eh

Report data

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