Bioallethrin_CONF245_octanol

Title:	Bioallethrin_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453969
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_CONF245_octanol
O	-0.305491	0.090512	1.536691
O	0.153327	0.067025	-0.651249
O	-3.838734	2.129047	-0.882044
C	2.686049	-1.475630	0.503202
C	3.052771	-0.125607	-0.037105
C	1.908122	-0.246616	0.948051
C	3.555189	-2.123625	1.553429
C	2.055302	-2.476299	-0.433460
C	4.275369	0.594971	0.369686
C	0.523306	-0.012912	0.495423
C	5.091121	1.286583	-0.432562
C	-1.699704	0.304147	1.311447
C	4.899086	1.440119	-1.912588
C	6.282855	2.006887	0.123260
C	-2.083164	1.659634	0.726907
C	-2.357555	-0.715204	0.413410
C	-3.209335	-0.133497	-0.445767
C	-3.148880	1.324333	-0.291258
C	-2.107971	-2.162575	0.614997
C	-4.159393	-0.773759	-1.406691
C	-5.534147	-0.859407	-0.809516
C	-6.586465	-0.167449	-1.227495
H	2.731423	0.040164	-1.059884
H	2.107007	0.069897	1.966392
H	4.408637	-2.621733	1.088205
H	3.943678	-1.415382	2.283911
H	2.991239	-2.880964	2.101528
H	1.375593	-3.141622	0.104133
H	1.501084	-2.014587	-1.248109
H	2.831607	-3.098997	-0.882804
H	4.515026	0.570413	1.428784
H	-2.123370	0.194615	2.312696
H	5.860353	1.415074	-2.430520
H	4.446727	2.407982	-2.148604
H	4.270436	0.668684	-2.354715
H	6.252317	3.070039	-0.131518
H	7.212060	1.616927	-0.301055
H	6.347867	1.924493	1.208340
H	-1.249915	2.158945	0.228570
H	-2.467052	2.350779	1.477946
H	-2.292439	-2.439923	1.655470
H	-2.738112	-2.783284	-0.018574
H	-1.068186	-2.423410	0.403905
H	-3.807897	-1.774413	-1.668226
H	-4.189660	-0.196137	-2.333459
H	-5.637467	-1.528794	0.040095
H	-7.551173	-0.263351	-0.745152
H	-6.526432	0.518601	-2.064627

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	1.334856
O1	C12	1.428357
O2	C10	1.207531
O3	C18	1.213463
C4	C7	1.509397
C4	C6	1.521031
C4	C8	1.508813
C4	C5	1.499660
C5	H23	1.084814
C5	C6	1.515057
C5	C9	1.476299
C6	H24	1.084783
C6	C10	1.475536
C7	H26	1.089099
C7	H25	1.092208
C7	H27	1.091794
C8	H28	1.092550
C8	H29	1.088112
C8	H30	1.091931
C9	H31	1.086152
C9	C11	1.336929
C11	C13	1.500309
C11	C14	1.499335
C12	C15	1.525147
C12	H32	1.092698
C12	C16	1.509409
C13	H33	1.092207
C13	H34	1.094117
C13	H35	1.088939
C14	H37	1.093405
C14	H36	1.093680
C14	H38	1.090144
C15	H40	1.090464
C15	C18	1.511568
C15	H39	1.091767
C16	C17	1.342422
C16	C19	1.482502
C17	C18	1.467241
C17	C20	1.495299
C19	H42	1.088012
C19	H41	1.092490
C19	H43	1.092588
C20	H45	1.092457
C20	H44	1.092364
C20	C21	1.501300
C21	C22	1.326984
C21	H46	1.086551
C22	H47	1.082827
C22	H48	1.084001

Solvation input


CPCM Dielectric	-0.03241745Eh
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	-965.42645846	Eh
Nuclear Repulsion	1802.90380651	Eh
Electronic Energy	-2768.33026497	Eh
One Electron Energy	-4892.46052568	Eh
Two Electron Energy	2124.13026071	Eh
Potential Energy	-1926.41402268	Eh
Kinetic Energy	960.98756422	Eh
Virial Ratio	2.00461910
Dispersion correction	-0.023010281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87328	-18.24626	1.62701
y	-8.54857	6.76784	-1.78073
z	-0.99734	2.71260	1.71527
μ [Debye]			7.52317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42645846	Eh
Final Single Point Energy	-965.44946874
CPCM Dielectric	-0.03241745	Eh
Nuclear Repulsion	1802.90380651	Eh
Dispersion correction	-0.023010281	Eh

Report data

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