Bioresmethrin_CONF96_water

Title:	Bioresmethrin_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454799
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_CONF96_water
O	-1.633642	1.749301	0.703764
O	-1.941711	1.633722	-1.508906
O	2.587021	2.302954	0.642958
C	-1.221418	-1.340345	0.110341
C	-2.320803	-1.041440	1.093599
C	-2.290439	-0.315072	-0.231122
C	0.180214	-0.884238	0.443071
C	-1.241312	-2.621500	-0.686584
C	-3.429794	-1.985014	1.343336
C	-1.946241	1.108647	-0.415730
C	-3.911125	-2.364454	2.531616
C	-5.061814	-3.322302	2.618468
C	-3.388587	-1.903782	3.857988
C	-0.987350	3.037222	0.606044
C	0.456542	2.837412	0.315913
C	1.083986	2.621747	-0.953887
C	1.422277	2.633613	1.242648
C	2.370382	2.290054	-0.698408
C	3.464253	1.782502	-1.567829
C	3.379157	0.275883	-1.653667
C	3.939873	-0.527508	-0.664543
C	2.659361	-0.327669	-2.681086
C	3.780531	-1.906640	-0.700282
C	2.499585	-1.706318	-2.720025
C	3.057614	-2.500339	-1.726637
H	-1.996679	-0.460266	1.949317
H	-3.003790	-0.654826	-0.975119
H	0.206241	-0.069148	1.164037
H	0.742736	-1.714172	0.874577
H	0.710488	-0.562389	-0.456094
H	-0.843751	-3.446815	-0.092360
H	-2.239319	-2.900644	-1.021209
H	-0.611715	-2.523134	-1.573590
H	-3.903125	-2.400172	0.457786
H	-4.783552	-4.223761	3.170658
H	-5.420254	-3.626413	1.635197
H	-5.900677	-2.877406	3.160181
H	-2.538453	-1.228414	3.786767
H	-3.080307	-2.760344	4.462816
H	-4.173744	-1.396197	4.423615
H	-1.131495	3.492821	1.583544
H	-1.481130	3.662888	-0.136681
H	0.630562	2.686332	-1.929859
H	1.424812	2.686084	2.320438
H	4.436727	2.093836	-1.181028
H	3.353320	2.220528	-2.560256
H	4.506004	-0.073932	0.140488
H	2.214759	0.287637	-3.454679
H	4.222309	-2.518492	0.075711
H	1.938109	-2.160148	-3.526620
H	2.932807	-3.574953	-1.754145

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	1.444293
O1	C10	1.327186
O2	C10	1.212748
O3	C18	1.358809
O3	C17	1.351145
C4	C6	1.520062
C4	C5	1.504921
C4	C8	1.508921
C4	C7	1.511064
C5	H26	1.084008
C5	C6	1.511098
C5	C9	1.477349
C6	C10	1.476323
C6	H27	1.085281
C7	H28	1.088504
C7	H29	1.091521
C7	H30	1.092371
C8	H33	1.092176
C8	H32	1.088996
C8	H31	1.091926
C9	C11	1.337035
C9	H34	1.086553
C11	C13	1.498175
C11	C12	1.499700
C12	H35	1.093148
C12	H37	1.093196
C12	H36	1.089855
C13	H40	1.092725
C13	H39	1.092956
C13	H38	1.088082
C14	H41	1.088051
C14	H42	1.089457
C14	C15	1.486245
C15	C16	1.432686
C15	C17	1.353889
C16	C18	1.352814
C16	H43	1.078094
C17	H44	1.079069
C18	C19	1.486626
C19	C20	1.511460
C19	H45	1.091902
C19	H46	1.090451
C20	C21	1.392195
C20	C22	1.392110
C21	H47	1.083656
C21	C23	1.388766
C22	C24	1.388423
C22	H48	1.083844
C23	C25	1.388702
C23	H49	1.082449
C24	H50	1.082503
C24	C25	1.388771
C25	H51	1.082187

Solvation input


CPCM Dielectric	-0.03086405Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73725327	Eh
Nuclear Repulsion	2207.64177908	Eh
Electronic Energy	-3287.37903235	Eh
One Electron Energy	-5854.69038197	Eh
Two Electron Energy	2567.31134962	Eh
Potential Energy	-2154.58977942	Eh
Kinetic Energy	1074.85252615	Eh
Virial Ratio	2.00454456
Dispersion correction	-0.027976279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.96961	13.35390	0.38429
y	-20.21709	19.70329	-0.51380
z	9.77475	-8.64856	1.12619
μ [Debye]			3.29452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73725327	Eh
Final Single Point Energy	-1079.76522955
CPCM Dielectric	-0.03086405	Eh
Nuclear Repulsion	2207.64177908	Eh
Dispersion correction	-0.027976279	Eh

Report data

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