Bioallethrin_S_CONF129_water

Title:	Bioallethrin_S_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454238
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_CONF129_water
O	-0.163679	-0.386232	-1.511317
O	-0.095678	0.025157	0.688656
O	-3.627606	-2.564502	0.844171
C	2.382338	1.772630	-0.227338
C	2.823515	0.535764	0.473237
C	1.835105	0.420263	-0.670404
C	1.494259	2.754201	0.496457
C	3.321294	2.431206	-1.208898
C	4.194053	-0.019217	0.323229
C	0.449198	0.013959	-0.392148
C	4.492995	-1.320387	0.349369
C	-1.525368	-0.816717	-1.458209
C	5.903312	-1.802292	0.201434
C	3.464356	-2.396368	0.513945
C	-1.795210	-2.100003	-0.678741
C	-2.468008	0.203608	-0.876513
C	-3.345027	-0.358443	-0.029124
C	-3.017399	-1.773771	0.148868
C	-2.398225	1.627266	-1.282815
C	-4.448749	0.326275	0.713639
C	-3.902795	1.074639	1.894051
C	-3.966452	2.392172	2.042552
H	2.369747	0.388016	1.450613
H	2.226807	0.060183	-1.614787
H	2.110170	3.512862	0.982990
H	0.830132	3.269629	-0.200455
H	0.882201	2.291479	1.267676
H	2.762112	3.023925	-1.934679
H	4.004894	3.106262	-0.690106
H	3.922001	1.710834	-1.763880
H	5.002497	0.696906	0.204135
H	-1.776240	-0.953174	-2.512197
H	5.997101	-2.475250	-0.654687
H	6.606163	-0.980956	0.063864
H	6.216623	-2.374099	1.078463
H	3.733049	-3.061297	1.338242
H	2.464370	-2.012108	0.707892
H	3.415236	-3.022217	-0.381195
H	-0.970847	-2.385982	-0.023614
H	-1.993201	-2.950881	-1.331267
H	-1.676193	2.165047	-0.661483
H	-3.357918	2.128779	-1.165971
H	-2.073639	1.732511	-2.318016
H	-4.982388	1.012986	0.053111
H	-5.173077	-0.419760	1.051262
H	-3.410828	0.472636	2.652488
H	-3.542668	2.883312	2.909149
H	-4.444153	3.028084	1.305991

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	1.429103
O1	C10	1.337277
O2	C10	1.210435
O3	C18	1.216986
C4	C5	1.488382
C4	C7	1.508657
C4	C8	1.509576
C4	C6	1.524686
C5	H23	1.087657
C5	C6	1.515985
C5	C9	1.486230
C6	H24	1.083950
C6	C10	1.470798
C7	H26	1.091978
C7	H25	1.091617
C7	H27	1.087890
C8	H29	1.091858
C8	H30	1.089858
C8	H28	1.091219
C9	C11	1.335325
C9	H31	1.086553
C11	C14	1.497638
C11	C13	1.497702
C12	C16	1.505989
C12	C15	1.525519
C12	H32	1.091993
C13	H34	1.089733
C13	H33	1.092983
C13	H35	1.092843
C14	H36	1.092608
C14	H37	1.088689
C14	H38	1.093332
C15	H40	1.090405
C15	C18	1.511658
C15	H39	1.091123
C16	C19	1.482145
C16	C17	1.342807
C17	C18	1.463617
C17	C20	1.496241
C19	H41	1.093889
C19	H43	1.089988
C19	H42	1.089118
C20	C21	1.500496
C20	H44	1.092081
C20	H45	1.093256
C21	H46	1.086124
C21	C22	1.327403
C22	H48	1.084022
C22	H47	1.082498

Solvation input


CPCM Dielectric	-0.03710632Eh
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	-965.41462041	Eh
Nuclear Repulsion	1847.96937233	Eh
Electronic Energy	-2813.38399274	Eh
One Electron Energy	-4982.73275838	Eh
Two Electron Energy	2169.34876564	Eh
Potential Energy	-1926.41515504	Eh
Kinetic Energy	961.00053463	Eh
Virial Ratio	2.00459322
Dispersion correction	-0.024625360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.97665	-16.42524	1.55141
y	10.15496	-8.70279	1.45218
z	-0.51004	-1.73031	-2.24035
μ [Debye]			7.84872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41462041	Eh
Final Single Point Energy	-965.43924577
CPCM Dielectric	-0.03710632	Eh
Nuclear Repulsion	1847.96937233	Eh
Dispersion correction	-0.024625360	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License