Bioallethrin_CONF166_octanol

Title:	Bioallethrin_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453947
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_CONF166_octanol
O	-0.393112	-0.078097	0.802305
O	0.674069	-1.844818	-0.072425
O	-4.954116	0.579336	1.265839
C	3.017579	-0.716006	1.717246
C	3.251354	-0.376909	0.276407
C	1.913694	-0.049127	0.913216
C	3.646962	0.133316	2.795327
C	2.914702	-2.170946	2.103601
C	4.127888	0.730189	-0.156101
C	0.702763	-0.774235	0.486501
C	5.074172	0.673525	-1.099618
C	-1.683280	-0.581908	0.447007
C	5.426124	-0.553214	-1.885304
C	5.875230	1.890334	-1.455799
C	-2.695976	-0.270970	1.539086
C	-2.206211	0.120383	-0.783067
C	-3.440805	0.609442	-0.584539
C	-3.860824	0.342482	0.797751
C	-1.399954	0.155556	-2.026933
C	-4.360518	1.266789	-1.563112
C	-5.314350	0.261412	-2.141158
C	-6.622015	0.242195	-1.916647
H	3.220767	-1.236184	-0.384977
H	1.744233	0.993320	1.160104
H	3.116197	0.003859	3.740562
H	4.685569	-0.162574	2.957695
H	3.638800	1.196948	2.560297
H	2.241495	-2.305769	2.952979
H	2.566657	-2.808596	1.293959
H	3.897720	-2.537915	2.405629
H	3.971212	1.683503	0.340682
H	-1.624033	-1.656092	0.257685
H	4.931382	-1.458084	-1.536499
H	6.503850	-0.733519	-1.849024
H	5.172789	-0.422530	-2.941495
H	5.570808	2.768268	-0.885713
H	5.775027	2.129072	-2.518252
H	6.941388	1.726139	-1.277409
H	-2.302366	0.462800	2.247201
H	-3.002605	-1.147045	2.110775
H	-1.148711	-0.857281	-2.349596
H	-1.920284	0.651765	-2.843626
H	-0.454043	0.678393	-1.866770
H	-3.782528	1.730290	-2.365968
H	-4.915863	2.066537	-1.067933
H	-4.867591	-0.505471	-2.767951
H	-7.257994	-0.515807	-2.356616
H	-7.107910	0.983984	-1.292981

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	1.429894
O1	C10	1.336145
O2	C10	1.208044
O3	C18	1.212639
C4	C5	1.498551
C4	C8	1.508875
C4	C6	1.519787
C4	C7	1.509877
C5	H23	1.084766
C5	C9	1.476835
C5	C6	1.517334
C6	H24	1.084604
C6	C10	1.474524
C7	H26	1.092071
C7	H27	1.089320
C7	H25	1.091760
C8	H30	1.091884
C8	H28	1.092167
C8	H29	1.087774
C9	H31	1.086346
C9	C11	1.337493
C11	C14	1.499728
C11	C13	1.498687
C12	H32	1.092348
C12	C15	1.521470
C12	C16	1.509885
C13	H35	1.093982
C13	H34	1.093307
C13	H33	1.088680
C14	H37	1.093546
C14	H38	1.093378
C14	H36	1.090155
C15	H40	1.090118
C15	C18	1.510884
C15	H39	1.093057
C16	C19	1.482731
C16	C17	1.342689
C17	C18	1.469153
C17	C20	1.495186
C19	H41	1.092279
C19	H43	1.092592
C19	H42	1.088097
C20	H44	1.092467
C20	C21	1.501571
C20	H45	1.092340
C21	C22	1.326937
C21	H46	1.086542
C22	H48	1.084114
C22	H47	1.082871

Solvation input


CPCM Dielectric	-0.02994398Eh
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	-965.42987425	Eh
Nuclear Repulsion	1766.66797124	Eh
Electronic Energy	-2732.09784550	Eh
One Electron Energy	-4819.53618539	Eh
Two Electron Energy	2087.43833989	Eh
Potential Energy	-1926.40806210	Eh
Kinetic Energy	960.97818784	Eh
Virial Ratio	2.00463245
Dispersion correction	-0.021735525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.66139	-21.49647	2.16492
y	1.43597	-1.01938	0.41659
z	-5.46697	4.82004	-0.64692
μ [Debye]			5.84001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42987425	Eh
Final Single Point Energy	-965.45160978
CPCM Dielectric	-0.02994398	Eh
Nuclear Repulsion	1766.66797124	Eh
Dispersion correction	-0.021735525	Eh

Report data

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