Bioallethrin_CONF332_water

Title:	Bioallethrin_CONF332_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454070
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_CONF332_water
O	-0.105574	0.330353	0.772810
O	0.358533	-0.207926	2.895581
O	-3.627639	2.308924	-1.303447
C	2.130748	-1.734032	0.159190
C	2.518586	-0.325179	-0.147730
C	1.970379	-0.664933	1.230636
C	3.195442	-2.766279	0.443416
C	0.928221	-2.320432	-0.540342
C	3.919456	0.125225	-0.304150
C	0.672321	-0.172620	1.724908
C	4.292767	1.354282	-0.675072
C	-1.407463	0.839654	1.086498
C	3.337204	2.478071	-0.943287
C	5.737933	1.703708	-0.860500
C	-1.722067	2.010497	0.167063
C	-2.455177	-0.199755	0.771429
C	-3.348879	0.249234	-0.123863
C	-2.995923	1.610860	-0.533949
C	-2.431345	-1.532181	1.420028
C	-4.507235	-0.480686	-0.708012
C	-4.158325	-1.313690	-1.908397
C	-2.943392	-1.520401	-2.402606
H	1.808254	0.190094	-0.784331
H	2.699745	-0.733841	2.029914
H	4.025652	-2.371312	1.027643
H	2.771320	-3.600723	1.004395
H	3.600488	-3.166516	-0.487958
H	0.202313	-1.573490	-0.855809
H	1.255340	-2.849682	-1.437453
H	0.417954	-3.045156	0.097317
H	4.698277	-0.607864	-0.116711
H	-1.453154	1.125494	2.138978
H	2.312614	2.262096	-0.643390
H	3.328102	2.736451	-2.006365
H	3.652571	3.379272	-0.411473
H	6.394255	0.850158	-0.691381
H	6.039771	2.504197	-0.180200
H	5.921892	2.075263	-1.872210
H	-0.932893	2.170338	-0.570828
H	-1.855105	2.949003	0.706055
H	-3.324686	-2.111689	1.192924
H	-1.567414	-2.112627	1.084812
H	-2.346094	-1.436025	2.504166
H	-5.287236	0.231174	-0.993376
H	-4.970908	-1.128038	0.042098
H	-5.008118	-1.784881	-2.392477
H	-2.799848	-2.148063	-3.272395
H	-2.050600	-1.085029	-1.968769

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	1.432726
O1	C10	1.328380
O2	C10	1.212512
O3	C18	1.215930
C4	C6	1.522067
C4	C7	1.509931
C4	C5	1.493146
C4	C8	1.509729
C5	C6	1.521794
C5	C9	1.479786
C5	H23	1.084130
C6	C10	1.473646
C6	H24	1.084236
C7	H26	1.091272
C7	H25	1.089297
C7	H27	1.091654
C8	H30	1.091882
C8	H29	1.091751
C8	H28	1.088294
C9	C11	1.336984
C9	H31	1.085871
C11	C13	1.499314
C11	C14	1.498328
C12	C15	1.521581
C12	H32	1.091561
C12	C16	1.509087
C13	H34	1.094065
C13	H35	1.092907
C13	H33	1.089205
C14	H36	1.089912
C14	H38	1.093367
C14	H37	1.093022
C15	H40	1.090415
C15	H39	1.092167
C15	C18	1.507925
C16	C17	1.342327
C16	C19	1.482096
C17	C18	1.465187
C17	C20	1.488557
C19	H43	1.091727
C19	H42	1.093464
C19	H41	1.088790
C20	H45	1.093948
C20	C21	1.502184
C20	H44	1.093882
C21	C22	1.327793
C21	H46	1.085589
C22	H47	1.082173
C22	H48	1.083901

Solvation input


CPCM Dielectric	-0.03783506Eh
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	-965.41552921	Eh
Nuclear Repulsion	1850.22738413	Eh
Electronic Energy	-2815.64291334	Eh
One Electron Energy	-4986.13015137	Eh
Two Electron Energy	2170.48723803	Eh
Potential Energy	-1926.41097393	Eh
Kinetic Energy	960.99544471	Eh
Virial Ratio	2.00459949
Dispersion correction	-0.025066152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.68065	-15.68765	0.99300
y	-8.47854	7.19466	-1.28387
z	-6.81527	6.84092	0.02565
μ [Debye]			4.12605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41552921	Eh
Final Single Point Energy	-965.44059536
CPCM Dielectric	-0.03783506	Eh
Nuclear Repulsion	1850.22738413	Eh
Dispersion correction	-0.025066152	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License