Bioresmethrin_CONF474_water

Title:	Bioresmethrin_CONF474_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454733
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_CONF474_water
O	-1.315577	1.444439	1.220391
O	-2.178659	1.678053	-0.827962
O	2.069994	2.514078	-1.351283
C	-1.515430	-1.575757	0.327017
C	-2.348258	-1.237692	1.519856
C	-2.465587	-0.385652	0.276841
C	-0.023453	-1.348472	0.384566
C	-1.901582	-2.749567	-0.538834
C	-3.501626	-2.077954	1.939215
C	-1.981574	1.001696	0.159461
C	-4.651108	-1.607325	2.429842
C	-5.762918	-2.525579	2.835289
C	-4.935067	-0.148322	2.612516
C	-0.632459	2.708109	1.111352
C	0.621389	2.551372	0.330228
C	1.835321	1.930839	0.772300
C	0.827157	2.880143	-0.965945
C	2.678108	1.929143	-0.285156
C	4.029972	1.353577	-0.498405
C	3.953532	0.072746	-1.296567
C	3.492035	-1.095387	-0.693683
C	4.298022	0.042152	-2.643069
C	3.381505	-2.271246	-1.420399
C	4.186766	-1.134392	-3.374914
C	3.728673	-2.293835	-2.766080
H	-1.794820	-0.779985	2.335801
H	-3.347623	-0.552228	-0.331933
H	0.268701	-0.610953	1.129403
H	0.480856	-2.282585	0.641486
H	0.363978	-1.024620	-0.583786
H	-2.981574	-2.871983	-0.621595
H	-1.504656	-2.625762	-1.548125
H	-1.489487	-3.676674	-0.135093
H	-3.378743	-3.154089	1.851804
H	-6.676031	-2.300172	2.278363
H	-6.009327	-2.401024	3.892683
H	-5.514402	-3.573102	2.666843
H	-4.085450	0.490684	2.379039
H	-5.233493	0.056136	3.643747
H	-5.773749	0.163765	1.984471
H	-0.420832	2.991999	2.140391
H	-1.286843	3.465459	0.679954
H	2.043015	1.530155	1.752334
H	0.213530	3.369696	-1.705837
H	4.469626	1.158880	0.480857
H	4.677727	2.073644	-1.003466
H	3.214213	-1.082772	0.354350
H	4.659697	0.942935	-3.124531
H	3.023308	-3.170800	-0.936315
H	4.460193	-1.143715	-4.422168
H	3.643488	-3.210524	-3.334937

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	1.328588
O1	C14	1.440625
O2	C10	1.212974
O3	C17	1.351715
O3	C18	1.359624
C4	C5	1.493571
C4	C8	1.508854
C4	C6	1.523701
C4	C7	1.510287
C5	H26	1.086994
C5	C6	1.511564
C5	C9	1.487333
C6	C10	1.474036
C6	H27	1.084592
C7	H30	1.092103
C7	H28	1.088150
C7	H29	1.092201
C8	H31	1.090054
C8	H32	1.091580
C8	H33	1.091951
C9	C11	1.335483
C9	H34	1.086650
C11	C12	1.497898
C11	C13	1.497562
C12	H37	1.089697
C12	H35	1.093046
C12	H36	1.092846
C13	H38	1.088434
C13	H40	1.093264
C13	H39	1.092840
C14	H41	1.088256
C14	H42	1.089909
C14	C15	1.485549
C15	C16	1.433220
C15	C17	1.352958
C16	H43	1.078958
C16	C18	1.352223
C17	H44	1.078722
C18	C19	1.484684
C19	H45	1.090943
C19	C20	1.511103
C19	H46	1.092323
C20	C22	1.390208
C20	C21	1.393192
C21	H47	1.084305
C21	C23	1.386715
C22	H48	1.083524
C22	C24	1.390047
C23	C25	1.389926
C23	H49	1.082516
C24	C25	1.387385
C24	H50	1.082400
C25	H51	1.082208

Solvation input


CPCM Dielectric	-0.03114698Eh
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	-1079.73765136	Eh
Nuclear Repulsion	2164.25545922	Eh
Electronic Energy	-3243.99311058	Eh
One Electron Energy	-5767.81114408	Eh
Two Electron Energy	2523.81803350	Eh
Potential Energy	-2154.60198429	Eh
Kinetic Energy	1074.86433293	Eh
Virial Ratio	2.00453389
Dispersion correction	-0.026471764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.80800	17.28968	0.48168
y	-17.00608	16.36418	-0.64190
z	9.96191	-8.57347	1.38844
μ [Debye]			4.07626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73765136	Eh
Final Single Point Energy	-1079.76412313
CPCM Dielectric	-0.03114698	Eh
Nuclear Repulsion	2164.25545922	Eh
Dispersion correction	-0.026471764	Eh

Report data

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