Bioresmethrin_CONF14_octanol

Title:	Bioresmethrin_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454466
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_CONF14_octanol
O	-1.951735	2.221351	0.757525
O	-2.077681	1.626568	-1.393593
O	2.324058	2.053779	0.913285
C	-3.942600	-0.680753	-0.347241
C	-2.533564	-1.156003	-0.416322
C	-2.850238	0.139412	0.316254
C	-4.621856	-0.190646	-1.602302
C	-4.890723	-1.359090	0.612888
C	-2.015280	-2.319929	0.346208
C	-2.280729	1.383490	-0.226013
C	-0.832116	-2.333828	0.967032
C	-0.349780	-3.539801	1.711894
C	0.083590	-1.142463	0.994344
C	-1.071639	3.316484	0.449526
C	0.327183	2.821850	0.326014
C	1.012929	2.354865	-0.843317
C	1.179317	2.608223	1.356657
C	2.218560	1.900019	-0.428126
C	3.350836	1.238594	-1.128342
C	3.409323	-0.238333	-0.815376
C	2.754264	-1.157208	-1.630277
C	4.076089	-0.701168	0.315746
C	2.768983	-2.511606	-1.326857
C	4.089078	-2.054860	0.624537
C	3.435896	-2.964735	-0.196311
H	-2.056977	-0.992457	-1.381208
H	-2.831981	0.079354	1.398341
H	-5.156412	-1.016546	-2.076460
H	-5.356115	0.584225	-1.372665
H	-3.927892	0.211692	-2.336661
H	-5.339239	-2.242150	0.152483
H	-4.398184	-1.678672	1.531715
H	-5.703613	-0.685754	0.891825
H	-2.634515	-3.212751	0.371723
H	0.581211	-3.918040	1.280602
H	-1.078856	-4.350323	1.705737
H	-0.126594	-3.292944	2.753554
H	0.011248	-0.532525	0.094758
H	1.124522	-1.450166	1.106433
H	-0.143650	-0.496540	1.847672
H	-1.170777	3.994473	1.295781
H	-1.400439	3.845442	-0.445203
H	0.651054	2.357917	-1.858996
H	1.107725	2.799894	2.416595
H	4.294239	1.718443	-0.853769
H	3.218169	1.389119	-2.200360
H	2.228134	-0.809901	-2.512145
H	4.595658	-0.000465	0.959052
H	2.259732	-3.213724	-1.974849
H	4.613535	-2.399564	1.506908
H	3.450443	-4.020904	0.041063

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	1.438315
O1	C10	1.333265
O2	C10	1.209776
O3	C18	1.354310
O3	C17	1.347004
C4	C6	1.518602
C4	C7	1.508898
C4	C8	1.510273
C4	C5	1.488629
C5	H26	1.088525
C5	C9	1.484855
C5	C6	1.521529
C6	H27	1.083906
C6	C10	1.471776
C7	H30	1.087541
C7	H29	1.091922
C7	H28	1.092102
C8	H33	1.091777
C8	H32	1.090399
C8	H31	1.092215
C9	H34	1.086846
C9	C11	1.336223
C11	C12	1.497277
C11	C13	1.502869
C12	H37	1.093529
C12	H36	1.090200
C12	H35	1.093536
C13	H38	1.089272
C13	H39	1.091231
C13	H40	1.094086
C14	H41	1.088873
C14	H42	1.090159
C14	C15	1.488832
C15	C17	1.354250
C15	C16	1.433756
C16	C18	1.353815
C16	H43	1.078224
C17	H44	1.079505
C18	C19	1.486551
C19	H45	1.093460
C19	C20	1.510855
C19	H46	1.090633
C20	C22	1.392203
C20	C21	1.391940
C21	C23	1.388047
C21	H47	1.084032
C22	C24	1.388525
C22	H48	1.083872
C23	C25	1.388608
C23	H49	1.082682
C24	H50	1.082799
C24	C25	1.388636
C25	H51	1.082613

Solvation input


CPCM Dielectric	-0.02312806Eh
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	-1079.75097800	Eh
Nuclear Repulsion	2235.85609964	Eh
Electronic Energy	-3315.60707765	Eh
One Electron Energy	-5911.26645275	Eh
Two Electron Energy	2595.65937510	Eh
Potential Energy	-2154.61328954	Eh
Kinetic Energy	1074.86231153	Eh
Virial Ratio	2.00454818
Dispersion correction	-0.029074091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.34649	12.56625	0.21975
y	-16.01714	15.77836	-0.23878
z	2.52523	-1.73083	0.79440
μ [Debye]			2.18118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.750978	Eh
Final Single Point Energy	-1079.7800521
CPCM Dielectric	-0.02312806	Eh
Nuclear Repulsion	2235.85609964	Eh
Dispersion correction	-0.029074091	Eh

Report data

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