Bioallethrin_S_CONF58_water

Title:	Bioallethrin_S_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454297
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_CONF58_water
O	-0.240701	-0.393998	-1.560436
O	-0.067073	0.037571	0.628943
O	-3.799234	-2.378946	0.863476
C	2.376709	1.741924	-0.419401
C	2.840284	0.517712	0.290582
C	1.806387	0.384942	-0.815558
C	1.528043	2.741131	0.327604
C	3.264507	2.384444	-1.457666
C	4.199987	-0.051160	0.125076
C	0.428270	0.003017	-0.475347
C	4.576296	-1.257137	0.559786
C	-1.615628	-0.766827	-1.456133
C	5.987072	-1.736312	0.406449
C	3.646159	-2.220878	1.230455
C	-1.924113	-2.013545	-0.633091
C	-2.518128	0.305439	-0.901236
C	-3.436343	-0.209110	-0.066379
C	-3.150299	-1.626799	0.160341
C	-2.388384	1.713714	-1.341674
C	-4.583404	0.489166	0.581942
C	-4.264420	1.181003	1.874801
C	-3.071586	1.280719	2.448218
H	2.414051	0.394707	1.282342
H	2.158253	0.009613	-1.769509
H	0.966610	2.300635	1.148580
H	2.170286	3.514305	0.753591
H	0.821128	3.235450	-0.342092
H	3.815324	1.657388	-2.053590
H	2.666624	2.985222	-2.145012
H	3.989624	3.049721	-0.984946
H	4.943361	0.575546	-0.358533
H	-1.897372	-0.928684	-2.498912
H	6.421036	-1.989673	1.377201
H	6.028320	-2.647523	-0.195703
H	6.627338	-0.990159	-0.063419
H	2.604661	-1.901313	1.210093
H	3.703726	-3.202557	0.752731
H	3.931462	-2.371814	2.275948
H	-1.116164	-2.291480	0.045401
H	-2.132584	-2.884676	-1.255399
H	-1.534398	2.191065	-0.851480
H	-3.273081	2.299896	-1.096848
H	-2.212180	1.776654	-2.417042
H	-5.009119	1.227471	-0.104748
H	-5.390787	-0.227115	0.762638
H	-5.120111	1.639618	2.361033
H	-2.951603	1.806710	3.386622
H	-2.178125	0.845378	2.019145

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	1.428392
O1	C10	1.335126
O2	C10	1.210791
O3	C18	1.217062
C4	C6	1.524338
C4	C8	1.509640
C4	C5	1.489185
C4	C7	1.508862
C5	C6	1.519907
C5	H23	1.086459
C5	C9	1.483172
C6	H24	1.083838
C6	C10	1.469972
C7	H27	1.092050
C7	H26	1.091668
C7	H25	1.087771
C8	H30	1.091720
C8	H28	1.089557
C8	H29	1.091257
C9	C11	1.336025
C9	H31	1.085930
C11	C14	1.497915
C11	C13	1.497802
C12	C16	1.507372
C12	C15	1.525407
C12	H32	1.092230
C13	H35	1.089707
C13	H34	1.092975
C13	H33	1.093104
C14	H37	1.093265
C14	H36	1.089612
C14	H38	1.094182
C15	H40	1.090686
C15	C18	1.510840
C15	H39	1.091046
C16	C19	1.481235
C16	C17	1.343453
C17	C18	1.463921
C17	C20	1.491194
C19	H41	1.094279
C19	H43	1.091524
C19	H42	1.089145
C20	C21	1.500624
C20	H44	1.094473
C20	H45	1.094339
C21	C22	1.327254
C21	H46	1.085798
C22	H47	1.082435
C22	H48	1.082542

Solvation input


CPCM Dielectric	-0.03754949Eh
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	-965.41555544	Eh
Nuclear Repulsion	1848.54884737	Eh
Electronic Energy	-2813.96440281	Eh
One Electron Energy	-4983.94043650	Eh
Two Electron Energy	2169.97603369	Eh
Potential Energy	-1926.40376778	Eh
Kinetic Energy	960.98821235	Eh
Virial Ratio	2.00460707
Dispersion correction	-0.024748071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.17324	-17.74293	1.43031
y	9.34964	-7.81637	1.53327
z	0.72178	-3.01643	-2.29465
μ [Debye]			7.90092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41555544	Eh
Final Single Point Energy	-965.44030351
CPCM Dielectric	-0.03754949	Eh
Nuclear Repulsion	1848.54884737	Eh
Dispersion correction	-0.024748071	Eh

Report data

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