Bioallethrin_CONF215_water

Title:	Bioallethrin_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454044
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_CONF215_water
O	-0.370514	0.449505	1.711911
O	-0.140576	0.123310	-0.491190
O	-3.986518	2.114498	-0.805623
C	2.416227	-1.422549	0.559751
C	2.811670	-0.138427	-0.104852
C	1.743363	-0.119625	0.967771
C	3.322825	-2.041402	1.595802
C	1.671306	-2.448999	-0.257687
C	4.102632	0.529384	0.155611
C	0.340281	0.158671	0.618343
C	4.957056	0.986924	-0.765914
C	-1.778384	0.675795	1.606175
C	4.750743	0.893635	-2.247064
C	6.236200	1.655887	-0.360398
C	-2.204038	1.916388	0.828353
C	-2.531615	-0.468869	0.975918
C	-3.431780	-0.032084	0.080887
C	-3.305633	1.419040	-0.075682
C	-2.275323	-1.861766	1.411400
C	-4.392129	-0.822723	-0.746744
C	-3.813146	-1.070100	-2.109684
C	-4.283176	-0.546179	-3.234650
H	2.425254	-0.032676	-1.112918
H	2.044230	0.253518	1.940605
H	4.117260	-2.615563	1.115213
H	3.790991	-1.304231	2.246300
H	2.759328	-2.727704	2.230207
H	2.384984	-3.151059	-0.693070
H	0.984261	-3.026309	0.364827
H	1.103167	-2.017132	-1.078617
H	4.372096	0.656301	1.200195
H	-2.087439	0.757064	2.650154
H	3.861702	0.334245	-2.535541
H	5.611284	0.412567	-2.721039
H	4.676023	1.892352	-2.688922
H	6.338474	1.730560	0.722049
H	6.299288	2.664686	-0.776807
H	7.101695	1.109847	-0.744979
H	-1.400197	2.353244	0.234194
H	-2.579116	2.704820	1.482117
H	-3.040814	-2.549337	1.057011
H	-1.314206	-2.219424	1.032488
H	-2.226941	-1.925159	2.499840
H	-5.338382	-0.284140	-0.835271
H	-4.610081	-1.775844	-0.259646
H	-2.934654	-1.708303	-2.139080
H	-3.818168	-0.751016	-4.190516
H	-5.154169	0.099097	-3.243899

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	1.336303
O1	C12	1.429855
O2	C10	1.209767
O3	C18	1.216585
C4	C7	1.509404
C4	C6	1.522116
C4	C5	1.499014
C4	C8	1.508878
C5	H23	1.084757
C5	C6	1.513986
C5	C9	1.476616
C6	H24	1.084510
C6	C10	1.472477
C7	H26	1.088921
C7	H25	1.091675
C7	H27	1.091334
C8	H29	1.092173
C8	H28	1.091688
C8	H30	1.087758
C9	C11	1.337382
C9	H31	1.086220
C11	C14	1.499388
C11	C13	1.498357
C12	H32	1.091793
C12	C15	1.524880
C12	C16	1.508256
C13	H34	1.093896
C13	H35	1.094649
C13	H33	1.089280
C14	H36	1.089829
C14	H38	1.093226
C14	H37	1.093184
C15	H40	1.090741
C15	C18	1.509353
C15	H39	1.090884
C16	C17	1.342445
C16	C19	1.481719
C17	C18	1.464987
C17	C20	1.494106
C19	H43	1.091357
C19	H42	1.093270
C19	H41	1.088266
C20	H45	1.092340
C20	H44	1.092384
C20	C21	1.501340
C21	H46	1.086239
C21	C22	1.327015
C22	H47	1.082530
C22	H48	1.084018

Solvation input


CPCM Dielectric	-0.04109944Eh
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	-965.41644572	Eh
Nuclear Repulsion	1822.78788834	Eh
Electronic Energy	-2788.20433405	Eh
One Electron Energy	-4932.51732855	Eh
Two Electron Energy	2144.31299450	Eh
Potential Energy	-1926.41227846	Eh
Kinetic Energy	960.99583274	Eh
Virial Ratio	2.00460003
Dispersion correction	-0.023432833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.55676	-19.83621	1.72055
y	-10.30446	8.60281	-1.70165
z	-3.09719	5.33756	2.24037
μ [Debye]			8.38222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41644572	Eh
Final Single Point Energy	-965.43987855
CPCM Dielectric	-0.04109944	Eh
Nuclear Repulsion	1822.78788834	Eh
Dispersion correction	-0.023432833	Eh

Report data

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