Bioallethrin_CONF151_water

Title:	Bioallethrin_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454027
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF151_water
O	-0.563917	0.056073	1.026110
O	0.455424	-1.939487	0.978234
O	-5.009282	1.178511	0.993836
C	2.950307	-0.276445	1.890625
C	3.014010	-0.502109	0.414607
C	1.745952	0.076329	1.034656
C	3.664724	0.902832	2.507594
C	2.928800	-1.479813	2.801258
C	3.831087	0.321958	-0.494578
C	0.516254	-0.730914	1.013769
C	4.288805	-0.043799	-1.697165
C	-1.868736	-0.529682	0.948153
C	4.016382	-1.360783	-2.357927
C	5.149747	0.883300	-2.501331
C	-2.863397	0.317382	1.727599
C	-2.368077	-0.505780	-0.475369
C	-3.564688	0.094918	-0.573068
C	-3.965942	0.608090	0.739273
C	-1.576766	-1.105325	-1.575424
C	-4.385129	0.305177	-1.797733
C	-4.014750	1.531578	-2.581668
C	-3.004243	2.354550	-2.328820
H	2.910289	-1.543629	0.130657
H	1.587000	1.139175	0.893350
H	3.242972	1.122834	3.489875
H	4.724536	0.680867	2.645524
H	3.587146	1.811317	1.911965
H	2.335303	-1.284775	3.696394
H	2.539703	-2.375700	2.323869
H	3.946792	-1.701840	3.126693
H	4.087587	1.316648	-0.143219
H	-1.839888	-1.555778	1.320067
H	3.631158	-1.201869	-3.368141
H	3.297776	-1.982766	-1.827895
H	4.938867	-1.936495	-2.469898
H	4.679966	1.124235	-3.458392
H	6.109250	0.416629	-2.738989
H	5.351080	1.817843	-1.978157
H	-2.417882	1.259929	2.053713
H	-3.252448	-0.183077	2.614468
H	-0.637977	-0.563746	-1.714475
H	-1.314409	-2.140008	-1.348269
H	-2.112183	-1.084390	-2.522437
H	-5.442514	0.372135	-1.525744
H	-4.315200	-0.563900	-2.458356
H	-4.653349	1.730231	-3.436668
H	-2.815608	3.209459	-2.965101
H	-2.325330	2.211680	-1.496586

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	C12	1.432389
O1	C10	1.336514
O2	C10	1.210625
O3	C18	1.216035
C4	C5	1.494527
C4	C8	1.509241
C4	C6	1.519080
C4	C7	1.510542
C5	H23	1.084504
C5	C6	1.525458
C5	C9	1.474218
C6	H24	1.083916
C6	C10	1.471134
C7	H27	1.089099
C7	H26	1.091556
C7	H25	1.091399
C8	H30	1.091564
C8	H28	1.091580
C8	H29	1.087157
C9	C11	1.337722
C9	H31	1.085658
C11	C14	1.499139
C11	C13	1.498422
C12	H32	1.091799
C12	C16	1.508750
C12	C15	1.521317
C13	H33	1.092787
C13	H35	1.093142
C13	H34	1.088206
C14	H38	1.089778
C14	H37	1.093119
C14	H36	1.093028
C15	H39	1.092350
C15	C18	1.508942
C15	H40	1.090118
C16	C17	1.342483
C16	C19	1.481806
C17	C18	1.465124
C17	C20	1.489005
C19	H41	1.092688
C19	H42	1.091329
C19	H43	1.088092
C20	H44	1.093858
C20	C21	1.501930
C20	H45	1.093896
C21	C22	1.327531
C21	H46	1.085494
C22	H47	1.082269
C22	H48	1.083489

Solvation input


CPCM Dielectric	-0.03570275Eh
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	-965.41858729	Eh
Nuclear Repulsion	1802.39569638	Eh
Electronic Energy	-2767.81428367	Eh
One Electron Energy	-4890.96042926	Eh
Two Electron Energy	2123.14614560	Eh
Potential Energy	-1926.41668332	Eh
Kinetic Energy	960.99809603	Eh
Virial Ratio	2.00459990
Dispersion correction	-0.022588534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.31862	-22.34282	1.97580
y	0.14618	-0.45796	-0.31178
z	-8.54457	7.70458	-0.83999
μ [Debye]			5.51434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41858729	Eh
Final Single Point Energy	-965.44117582
CPCM Dielectric	-0.03570275	Eh
Nuclear Repulsion	1802.39569638	Eh
Dispersion correction	-0.022588534	Eh

Report data

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