Bioresmethrin_CONF264_water

Title:	Bioresmethrin_CONF264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454694
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_CONF264_water
O	-1.269861	0.790287	-1.147056
O	-2.009429	1.722124	0.747162
O	2.336540	2.534339	0.784267
C	-2.408383	-1.327340	1.475752
C	-3.730106	-0.668825	1.213755
C	-2.615387	-0.526868	0.198871
C	-1.539412	-0.785156	2.583704
C	-2.274754	-2.820778	1.304159
C	-4.932380	-1.440773	0.835589
C	-1.954861	0.774004	-0.004274
C	-6.132751	-1.387845	1.421588
C	-7.265665	-2.231645	0.918988
C	-6.471628	-0.526476	2.599222
C	-0.503107	1.967652	-1.456981
C	0.773656	1.995820	-0.696905
C	1.924785	1.167615	-0.910328
C	1.083498	2.798240	0.346087
C	2.842194	1.533900	0.014727
C	4.215029	1.060356	0.341999
C	4.770471	0.194547	-0.755192
C	5.409873	0.772757	-1.848920
C	4.628870	-1.188891	-0.714566
C	5.903028	-0.015477	-2.878763
C	5.118856	-1.981248	-1.745244
C	5.758080	-1.396401	-2.829735
H	-3.905703	0.218821	1.812222
H	-2.707584	-1.130014	-0.697914
H	-1.734256	-1.341122	3.502858
H	-0.480486	-0.906748	2.346074
H	-1.719472	0.265726	2.798630
H	-2.640590	-3.338196	2.193204
H	-2.827909	-3.201670	0.447050
H	-1.227448	-3.097121	1.169906
H	-4.814912	-2.117020	-0.006446
H	-6.972809	-2.853748	0.073481
H	-8.108324	-1.610250	0.604685
H	-7.644980	-2.887839	1.706528
H	-5.645024	0.090813	2.945133
H	-6.795760	-1.144418	3.440662
H	-7.309250	0.135333	2.365128
H	-1.091010	2.869038	-1.281039
H	-0.314573	1.893678	-2.526729
H	2.043824	0.404423	-1.663369
H	0.546228	3.581557	0.857226
H	4.198534	0.505460	1.284951
H	4.866852	1.923114	0.502919
H	5.525704	1.849457	-1.892317
H	4.133761	-1.651237	0.131252
H	6.402712	0.448417	-3.719455
H	5.003819	-3.056517	-1.698325
H	6.144310	-2.012376	-3.631504

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	1.332457
O1	C14	1.438803
O2	C10	1.211018
O3	C18	1.359690
O3	C17	1.353425
C4	C8	1.509191
C4	C5	1.499745
C4	C6	1.521194
C4	C7	1.508851
C5	H26	1.084856
C5	C6	1.514180
C5	C9	1.477963
C6	H27	1.084670
C6	C10	1.473034
C7	H30	1.087643
C7	H28	1.091745
C7	H29	1.092052
C8	H33	1.091439
C8	H31	1.091768
C8	H32	1.088896
C9	H34	1.086339
C9	C11	1.336820
C11	C12	1.499366
C11	C13	1.497870
C12	H36	1.093157
C12	H35	1.089798
C12	H37	1.093019
C13	H39	1.093131
C13	H38	1.088106
C13	H40	1.092887
C14	C15	1.486147
C14	H41	1.090450
C14	H42	1.088751
C15	C16	1.434075
C15	C17	1.351929
C16	C18	1.353341
C16	H43	1.078751
C17	H44	1.078660
C18	C19	1.488633
C19	H46	1.093215
C19	H45	1.094230
C19	C20	1.503984
C20	C21	1.392624
C20	C22	1.391259
C21	H47	1.083782
C21	C23	1.387477
C22	H48	1.083653
C22	C24	1.389321
C23	H49	1.082425
C23	C25	1.389376
C24	C25	1.388083
C24	H50	1.082422
C25	H51	1.082327

Solvation input


CPCM Dielectric	-0.02961380Eh
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	-1079.74159917	Eh
Nuclear Repulsion	2058.00930747	Eh
Electronic Energy	-3137.75090665	Eh
One Electron Energy	-5555.38671118	Eh
Two Electron Energy	2417.63580454	Eh
Potential Energy	-2154.58884960	Eh
Kinetic Energy	1074.84725043	Eh
Virial Ratio	2.00455353
Dispersion correction	-0.022183461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.60964	24.76195	0.15231
y	-16.24476	15.25594	-0.98882
z	9.64571	-10.14476	-0.49905
μ [Debye]			2.84183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74159917	Eh
Final Single Point Energy	-1079.76378263
CPCM Dielectric	-0.0296138	Eh
Nuclear Repulsion	2058.00930747	Eh
Dispersion correction	-0.022183461	Eh

Report data

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