Bioallethrin_S_CONF142_water

Title:	Bioallethrin_S_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454243
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_S_CONF142_water
O	-0.203918	-0.350177	-1.574359
O	-0.084163	0.045973	0.626173
O	-3.607223	-2.565804	0.829693
C	2.392090	1.771741	-0.367496
C	2.824288	0.548477	0.362527
C	1.823549	0.415796	-0.769361
C	1.526579	2.781504	0.345064
C	3.318476	2.395708	-1.382389
C	4.180543	-0.041712	0.232846
C	0.437755	0.031216	-0.466131
C	4.475526	-1.316642	0.501676
C	-1.565584	-0.774396	-1.492644
C	5.876137	-1.835699	0.392953
C	3.453966	-2.326224	0.926307
C	-1.815547	-2.072464	-0.731629
C	-2.489686	0.236062	-0.864166
C	-3.346246	-0.343871	-0.007957
C	-3.015358	-1.762615	0.132710
C	-2.424255	1.667361	-1.242538
C	-4.426029	0.319850	0.786498
C	-3.847558	0.958353	2.015136
C	-3.859895	2.262616	2.261037
H	2.370278	0.436163	1.343781
H	2.201315	0.031000	-1.709669
H	2.159874	3.538587	0.811634
H	0.864908	3.295355	-0.355410
H	0.914003	2.344308	1.131092
H	4.023569	3.071961	-0.895294
H	3.894253	1.656195	-1.938504
H	2.748541	2.980916	-2.105929
H	4.983348	0.622102	-0.074828
H	-1.846451	-0.889154	-2.541545
H	6.578622	-1.061796	0.084609
H	6.217654	-2.242527	1.348067
H	5.934866	-2.654262	-0.328809
H	3.693214	-2.726032	1.915034
H	2.440957	-1.928738	0.963809
H	3.453014	-3.179686	0.243694
H	-0.974079	-2.371151	-0.104136
H	-2.030541	-2.910313	-1.395433
H	-1.652021	2.180595	-0.663720
H	-3.363553	2.182478	-1.050677
H	-2.169401	1.789673	-2.294771
H	-4.938856	1.070987	0.182667
H	-5.172784	-0.425674	1.072794
H	-3.374791	0.283785	2.723274
H	-3.414794	2.671506	3.159086
H	-4.319932	2.968507	1.579085

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	1.428556
O1	C10	1.336179
O2	C10	1.210679
O3	C18	1.217046
C4	C6	1.524244
C4	C8	1.509150
C4	C5	1.488658
C4	C7	1.508798
C5	C6	1.516659
C5	H23	1.087014
C5	C9	1.484779
C6	H24	1.083953
C6	C10	1.469787
C7	H26	1.092023
C7	H25	1.091753
C7	H27	1.088223
C8	H28	1.091667
C8	H29	1.089799
C8	H30	1.091240
C9	C11	1.335938
C9	H31	1.086190
C11	C13	1.497649
C11	C14	1.497716
C12	C16	1.506643
C12	C15	1.525322
C12	H32	1.091902
C13	H34	1.092880
C13	H33	1.089719
C13	H35	1.092902
C14	H36	1.093008
C14	H37	1.088847
C14	H38	1.092867
C15	H39	1.091343
C15	H40	1.090344
C15	C18	1.510839
C16	C19	1.481912
C16	C17	1.342800
C17	C18	1.463594
C17	C20	1.495866
C19	H41	1.093062
C19	H43	1.089544
C19	H42	1.088318
C20	C21	1.500622
C20	H44	1.091701
C20	H45	1.093350
C21	H46	1.086283
C21	C22	1.327299
C22	H48	1.083962
C22	H47	1.082496

Solvation input


CPCM Dielectric	-0.03738223Eh
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	-965.41475746	Eh
Nuclear Repulsion	1845.94512421	Eh
Electronic Energy	-2811.35988167	Eh
One Electron Energy	-4978.72510280	Eh
Two Electron Energy	2167.36522113	Eh
Potential Energy	-1926.42345815	Eh
Kinetic Energy	961.00870069	Eh
Virial Ratio	2.00458483
Dispersion correction	-0.024423944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.03041	-16.54039	1.49002
y	10.03545	-8.54721	1.48824
z	0.47992	-2.67484	-2.19492
μ [Debye]			7.73169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41475746	Eh
Final Single Point Energy	-965.4391814
CPCM Dielectric	-0.03738223	Eh
Nuclear Repulsion	1845.94512421	Eh
Dispersion correction	-0.024423944	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License