Bioallethrin_S_CONF300_octanol

Title:	Bioallethrin_S_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454199
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_CONF300_octanol
O	-0.164054	-0.381449	-0.849898
O	0.160403	0.487459	-2.885920
O	-3.640238	-2.467849	1.187287
C	2.191227	1.478461	-0.087820
C	2.585964	0.030681	-0.085462
C	1.913311	0.619178	-1.310241
C	1.075172	1.918622	0.828482
C	3.249775	2.540205	-0.266808
C	3.991927	-0.412354	-0.183854
C	0.560729	0.247892	-1.770137
C	4.606427	-1.291282	0.615208
C	-1.500395	-0.802354	-1.148828
C	6.041686	-1.661509	0.388030
C	3.967510	-1.982532	1.780882
C	-1.813265	-2.064737	-0.357977
C	-2.496640	0.223532	-0.662760
C	-3.363084	-0.302027	0.217582
C	-3.033168	-1.711677	0.459283
C	-2.468549	1.618599	-1.164213
C	-4.483911	0.391016	0.925884
C	-3.979219	1.124188	2.133635
C	-4.071794	2.436118	2.311133
H	1.943675	-0.594398	0.524101
H	2.565840	0.829716	-2.151053
H	0.512202	2.748349	0.395075
H	0.373699	1.124543	1.074540
H	1.499874	2.273138	1.770001
H	4.018669	2.257950	-0.984893
H	2.799892	3.471026	-0.618097
H	3.744909	2.751385	0.683477
H	4.572287	0.021877	-0.993175
H	-1.606709	-0.958541	-2.224427
H	6.149425	-2.738003	0.228701
H	6.469311	-1.150604	-0.474803
H	6.653763	-1.418104	1.260786
H	4.541978	-1.801555	2.693158
H	2.942784	-1.671038	1.973585
H	3.963654	-3.065895	1.632698
H	-0.991970	-2.344915	0.305105
H	-2.017950	-2.923946	-0.998188
H	-2.449164	1.639698	-2.255161
H	-1.571088	2.139827	-0.821439
H	-3.328414	2.192721	-0.824725
H	-4.992002	1.084307	0.252743
H	-5.223934	-0.353834	1.232248
H	-3.498053	0.514641	2.893408
H	-3.681560	2.913378	3.201272
H	-4.542895	3.082437	1.579136

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	1.432595
O1	C10	1.329744
O2	C10	1.209390
O3	C18	1.212567
C4	C8	1.509921
C4	C5	1.500630
C4	C7	1.509612
C4	C6	1.519841
C5	C6	1.516204
C5	C9	1.477394
C5	H23	1.083894
C6	H24	1.084936
C6	C10	1.476088
C7	H25	1.092348
C7	H27	1.092022
C7	H26	1.087736
C8	H30	1.092152
C8	H29	1.091891
C8	H28	1.089271
C9	H31	1.086451
C9	C11	1.337395
C11	C14	1.498278
C11	C13	1.499549
C12	H32	1.092067
C12	C15	1.522151
C12	C16	1.510367
C13	H34	1.090123
C13	H33	1.093541
C13	H35	1.093429
C14	H36	1.093167
C14	H37	1.088222
C14	H38	1.093457
C15	H40	1.090874
C15	C18	1.510208
C15	H39	1.092109
C16	C17	1.342363
C16	C19	1.482719
C17	C18	1.467780
C17	C20	1.496079
C19	H42	1.092982
C19	H41	1.091324
C19	H43	1.088226
C20	H45	1.093752
C20	H44	1.091754
C20	C21	1.500306
C21	H46	1.086427
C21	C22	1.327116
C22	H48	1.084197
C22	H47	1.082778

Solvation input


CPCM Dielectric	-0.02952310Eh
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	-965.42723652	Eh
Nuclear Repulsion	1822.89003431	Eh
Electronic Energy	-2788.31727083	Eh
One Electron Energy	-4931.52674571	Eh
Two Electron Energy	2143.20947488	Eh
Potential Energy	-1926.41735347	Eh
Kinetic Energy	960.99011695	Eh
Virial Ratio	2.00461724
Dispersion correction	-0.023690083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.91855	-16.75590	1.16265
y	9.27707	-8.22456	1.05250
z	8.72612	-8.57277	0.15335
μ [Debye]			4.00528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42723652	Eh
Final Single Point Energy	-965.45092661
CPCM Dielectric	-0.0295231	Eh
Nuclear Repulsion	1822.89003431	Eh
Dispersion correction	-0.023690083	Eh

Report data

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