Allethrin_RS_CONF184_octanol

Title:	Allethrin_RS_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453718
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF184_octanol
O	-0.018887	0.814886	0.310825
O	1.238428	0.313183	-1.461025
O	-3.430160	-2.259277	-0.327305
C	3.612819	1.512332	0.145741
C	3.519597	0.100884	0.608311
C	2.265760	0.983774	0.603283
C	3.881806	1.833645	-1.303438
C	4.243628	2.508645	1.090814
C	3.674400	-1.054324	-0.310500
C	1.156978	0.672234	-0.310605
C	3.107649	-2.250575	-0.135323
C	-1.199402	0.529013	-0.442071
C	2.183414	-2.566981	0.999610
C	3.351052	-3.376354	-1.092465
C	-1.423022	-0.953115	-0.720360
C	-2.377934	0.952150	0.396224
C	-3.280583	-0.032126	0.524063
C	-2.809719	-1.226773	-0.186928
C	-2.469502	2.339205	0.910591
C	-4.607476	0.010759	1.199491
C	-5.737232	0.457889	0.317706
C	-5.638098	0.920629	-0.922277
H	3.876085	-0.076656	1.619876
H	1.942969	1.323920	1.580331
H	3.492708	1.099209	-2.002223
H	3.452245	2.802029	-1.567124
H	4.959843	1.900751	-1.464936
H	5.327373	2.529101	0.958091
H	3.867543	3.516891	0.905803
H	4.043722	2.265857	2.135435
H	4.322457	-0.913870	-1.170716
H	-1.186398	1.111454	-1.368953
H	1.208121	-2.889201	0.623550
H	2.020119	-1.726180	1.671629
H	2.569692	-3.399497	1.594154
H	2.413324	-3.719276	-1.538060
H	3.784673	-4.241404	-0.583413
H	4.022538	-3.090813	-1.902275
H	-0.706042	-1.582184	-0.185429
H	-1.353982	-1.209528	-1.777551
H	-1.652398	2.560293	1.600409
H	-2.382948	3.052027	0.086843
H	-3.409237	2.529049	1.425298
H	-4.570284	0.664372	2.076176
H	-4.847755	-0.980917	1.594504
H	-6.719902	0.391760	0.775169
H	-6.520260	1.226848	-1.470155
H	-4.691522	1.012638	-1.441681

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	1.337604
O1	C12	1.429053
O2	C10	1.207898
O3	C18	1.212731
C4	C5	1.488236
C4	C6	1.517658
C4	C7	1.508548
C4	C8	1.511199
C5	C6	1.533502
C5	C9	1.484144
C5	H23	1.087137
C6	H24	1.083751
C6	C10	1.470254
C7	H27	1.092130
C7	H26	1.091705
C7	H25	1.085861
C8	H30	1.090936
C8	H28	1.092033
C8	H29	1.091892
C9	C11	1.335257
C9	H31	1.086129
C11	C13	1.497463
C11	C14	1.497579
C12	C15	1.524518
C12	H32	1.094768
C12	C16	1.506891
C13	H35	1.093516
C13	H34	1.088679
C13	H33	1.093821
C14	H37	1.093377
C14	H36	1.093382
C14	H38	1.090055
C15	H40	1.090031
C15	C18	1.510750
C15	H39	1.093590
C16	C19	1.482187
C16	C17	1.341610
C17	C20	1.489526
C17	C18	1.467788
C19	H42	1.092780
C19	H43	1.088148
C19	H41	1.091965
C20	H44	1.094153
C20	C21	1.501272
C20	H45	1.094162
C21	H46	1.085949
C21	C22	1.327220
C22	H48	1.083629
C22	H47	1.082659

Solvation input


CPCM Dielectric	-0.03130498Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42640705	Eh
Nuclear Repulsion	1836.00519232	Eh
Electronic Energy	-2801.43159938	Eh
One Electron Energy	-4958.61611375	Eh
Two Electron Energy	2157.18451437	Eh
Potential Energy	-1926.42344257	Eh
Kinetic Energy	960.99703551	Eh
Virial Ratio	2.00460914
Dispersion correction	-0.024233168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.77636	-11.91736	0.85900
y	3.68599	-1.75136	1.93463
z	2.41998	-0.99214	1.42783
μ [Debye]			6.49000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42640705	Eh
Final Single Point Energy	-965.45064022
CPCM Dielectric	-0.03130498	Eh
Nuclear Repulsion	1836.00519232	Eh
Dispersion correction	-0.024233168	Eh

Report data

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