Bioallethrin_CONF75_water

Title:	Bioallethrin_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454091
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_CONF75_water
O	-0.404422	0.078298	0.984344
O	0.476549	-1.972987	1.195022
O	-4.808555	1.420327	0.872412
C	3.039878	-0.328983	2.018567
C	3.157273	-0.780994	0.606050
C	1.899260	-0.053493	1.046395
C	3.797322	0.899088	2.462377
C	2.893224	-1.362624	3.107219
C	4.082881	-0.142748	-0.365202
C	0.619509	-0.775307	1.091204
C	3.835707	0.007808	-1.669015
C	-1.746412	-0.416361	0.963588
C	2.557663	-0.423236	-2.319954
C	4.837750	0.639294	-2.585861
C	-2.676648	0.569736	1.654166
C	-2.258544	-0.505967	-0.451792
C	-3.431530	0.131296	-0.597548
C	-3.789287	0.792433	0.659809
C	-1.507904	-1.243710	-1.493957
C	-4.274238	0.222571	-1.822846
C	-3.820080	1.244944	-2.823544
C	-2.729469	1.998014	-2.749828
H	3.009225	-1.849816	0.468202
H	1.816240	0.980679	0.733271
H	4.822025	0.641714	2.737921
H	3.842398	1.665158	1.688259
H	3.322282	1.343180	3.338924
H	3.878958	-1.607811	3.507204
H	2.289868	-0.983561	3.933976
H	2.446798	-2.291307	2.759677
H	5.038281	0.199201	0.023120
H	-1.789940	-1.399769	1.436297
H	2.006781	0.442612	-2.697450
H	1.897564	-0.974423	-1.652729
H	2.762192	-1.057117	-3.186138
H	4.407983	1.502658	-3.100257
H	5.150288	-0.059506	-3.365798
H	5.729042	0.971785	-2.054306
H	-2.175852	1.521638	1.845905
H	-3.063881	0.206532	2.606081
H	-1.233178	-2.241524	-1.148986
H	-2.077199	-1.340647	-2.416259
H	-0.576080	-0.724733	-1.733347
H	-5.307507	0.445480	-1.541928
H	-4.319208	-0.750337	-2.322164
H	-4.466951	1.342884	-3.689674
H	-2.489071	2.701234	-3.536449
H	-2.042802	1.955003	-1.912869

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	1.337346
O1	C12	1.430404
O2	C10	1.210642
O3	C18	1.215878
C4	C5	1.487716
C4	C8	1.508338
C4	C7	1.509585
C4	C6	1.523818
C5	C9	1.485745
C5	H23	1.087796
C5	C6	1.518472
C6	H24	1.083721
C6	C10	1.469961
C7	H26	1.090025
C7	H25	1.091871
C7	H27	1.091428
C8	H28	1.091685
C8	H29	1.091446
C8	H30	1.087444
C9	H31	1.086514
C9	C11	1.335549
C11	C14	1.497822
C11	C13	1.497637
C12	C16	1.507849
C12	H32	1.091989
C12	C15	1.521389
C13	H35	1.092663
C13	H34	1.088452
C13	H33	1.093466
C14	H37	1.092842
C14	H36	1.093023
C14	H38	1.089726
C15	H40	1.089958
C15	C18	1.508743
C15	H39	1.092556
C16	C19	1.481159
C16	C17	1.342850
C17	C20	1.489914
C17	C18	1.464936
C19	H43	1.093133
C19	H41	1.090923
C19	H42	1.088179
C20	H44	1.093731
C20	C21	1.500967
C20	H45	1.094482
C21	C22	1.327396
C21	H46	1.085456
C22	H47	1.082165
C22	H48	1.083449

Solvation input


CPCM Dielectric	-0.03470273Eh
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	-965.41721858	Eh
Nuclear Repulsion	1827.12055218	Eh
Electronic Energy	-2792.53777076	Eh
One Electron Energy	-4940.21121463	Eh
Two Electron Energy	2147.67344387	Eh
Potential Energy	-1926.42130727	Eh
Kinetic Energy	961.00408869	Eh
Virial Ratio	2.00459221
Dispersion correction	-0.024150693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.29935	-19.44950	1.84985
y	0.69600	-1.00986	-0.31386
z	-8.67633	7.77531	-0.90103
μ [Debye]			5.29054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41721858	Eh
Final Single Point Energy	-965.44136927
CPCM Dielectric	-0.03470273	Eh
Nuclear Repulsion	1827.12055218	Eh
Dispersion correction	-0.024150693	Eh

Report data

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