Bioresmethrin_CONF325_water

Title:	Bioresmethrin_CONF325_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454708
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_CONF325_water
O	-1.178520	1.475566	1.217782
O	-0.850726	-0.704671	1.603058
O	2.392560	2.282874	-1.340347
C	-3.487508	-0.873732	-0.140088
C	-3.785910	-1.152879	1.302559
C	-3.008587	0.090170	0.935138
C	-2.507468	-1.765593	-0.860500
C	-4.593614	-0.363415	-1.031305
C	-5.144784	-1.000346	1.871307
C	-1.582185	0.207717	1.286995
C	-5.907217	-1.985064	2.356465
C	-7.269714	-1.701345	2.913213
C	-5.506282	-3.427597	2.385475
C	0.189973	1.785446	1.533330
C	1.068893	1.679263	0.339112
C	1.494390	0.505198	-0.368289
C	1.645508	2.721249	-0.302900
C	2.291530	0.928990	-1.375677
C	3.073449	0.210971	-2.415033
C	4.550263	0.210890	-2.100287
C	5.107761	-0.820129	-1.349089
C	5.369410	1.255304	-2.519037
C	6.457117	-0.810210	-1.024195
C	6.719041	1.269892	-2.192230
C	7.267177	0.236911	-1.443489
H	-3.182613	-1.947432	1.730295
H	-3.556664	1.025385	0.973719
H	-1.786586	-2.237447	-0.196481
H	-3.050061	-2.564860	-1.368842
H	-1.954595	-1.210279	-1.621190
H	-4.180607	0.156645	-1.897384
H	-5.196149	-1.195209	-1.402065
H	-5.261665	0.327664	-0.518655
H	-5.549198	0.007829	1.884518
H	-7.349253	-2.041347	3.948881
H	-8.040334	-2.237660	2.353573
H	-7.512200	-0.639276	2.887551
H	-4.518726	-3.616120	1.969452
H	-6.222132	-4.030331	1.820940
H	-5.520105	-3.813835	3.407498
H	0.541530	1.155164	2.350717
H	0.170417	2.813633	1.891765
H	1.247835	-0.521487	-0.152286
H	1.615789	3.787058	-0.137250
H	2.897693	0.661947	-3.395063
H	2.702019	-0.813189	-2.463941
H	4.480584	-1.639629	-1.017902
H	4.951893	2.061530	-3.110509
H	6.876455	-1.622051	-0.443932
H	7.343807	2.088513	-2.525612
H	8.319278	0.246408	-1.190216

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	1.438183
O1	C10	1.332358
O2	C10	1.211355
O3	C17	1.351501
O3	C18	1.358108
C4	C6	1.521375
C4	C8	1.509358
C4	C5	1.499399
C4	C7	1.508273
C5	C9	1.480972
C5	C6	1.511423
C5	H26	1.085468
C6	H27	1.084668
C6	C10	1.473853
C7	H30	1.092104
C7	H29	1.091626
C7	H28	1.087768
C8	H31	1.091389
C8	H33	1.089354
C8	H32	1.091967
C9	H34	1.086343
C9	C11	1.336545
C11	C13	1.497495
C11	C12	1.498954
C12	H36	1.093017
C12	H35	1.092948
C12	H37	1.089701
C13	H40	1.092658
C13	H38	1.088064
C13	H39	1.092899
C14	H41	1.090399
C14	H42	1.089048
C14	C15	1.486584
C15	C17	1.352922
C15	C16	1.435233
C16	H43	1.077742
C16	C18	1.352724
C17	H44	1.079014
C18	C19	1.485668
C19	H45	1.093036
C19	C20	1.509982
C19	H46	1.090530
C20	C21	1.392158
C20	C22	1.391817
C21	C23	1.387954
C21	H47	1.083797
C22	C24	1.388711
C22	H48	1.083587
C23	H49	1.082421
C23	C25	1.388693
C24	H50	1.082412
C24	C25	1.388566
C25	H51	1.082199

Solvation input


CPCM Dielectric	-0.02984679Eh
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	-1079.74099377	Eh
Nuclear Repulsion	2036.19426268	Eh
Electronic Energy	-3115.93525645	Eh
One Electron Energy	-5511.80176622	Eh
Two Electron Energy	2395.86650977	Eh
Potential Energy	-2154.59427379	Eh
Kinetic Energy	1074.85328002	Eh
Virial Ratio	2.00454733
Dispersion correction	-0.022185653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.99355	29.20896	-0.78459
y	-14.72755	15.01912	0.29157
z	3.48740	-3.86842	-0.38103
μ [Debye]			2.33759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74099377	Eh
Final Single Point Energy	-1079.76317942
CPCM Dielectric	-0.02984679	Eh
Nuclear Repulsion	2036.19426268	Eh
Dispersion correction	-0.022185653	Eh

Report data

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