Bioallethrin_S_CONF212_octanol

Title:	Bioallethrin_S_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454183
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_CONF212_octanol
O	-0.491757	-0.231165	-0.163296
O	0.693409	-0.516894	-2.044285
O	-4.887582	-1.634611	0.155003
C	2.896456	-1.360436	0.035739
C	3.179045	0.014636	-0.484982
C	1.807543	-0.296244	0.061597
C	2.823418	-2.511951	-0.935044
C	3.458406	-1.752831	1.379274
C	4.047266	0.972044	0.247745
C	0.648731	-0.362761	-0.847648
C	5.357339	1.123690	0.038142
C	-1.743500	-0.272964	-0.852942
C	6.160745	2.123369	0.812722
C	6.130169	0.321450	-0.963050
C	-2.551182	-1.515562	-0.499526
C	-2.588112	0.887751	-0.397278
C	-3.812479	0.491594	-0.016468
C	-3.900077	-0.973180	-0.084182
C	-2.044150	2.265922	-0.444925
C	-4.962907	1.317140	0.462423
C	-4.967924	1.398132	1.961373
C	-5.884701	0.844309	2.744749
H	3.223071	0.078701	-1.568756
H	1.581193	0.096474	1.047554
H	2.542877	-2.210209	-1.941717
H	3.799957	-2.995862	-1.002115
H	2.109838	-3.267055	-0.598194
H	4.490855	-2.093001	1.275365
H	3.454480	-0.930503	2.093523
H	2.883535	-2.573090	1.813511
H	3.570351	1.586964	1.006024
H	-1.576300	-0.197399	-1.929671
H	6.633698	2.850514	0.146978
H	5.552669	2.672941	1.531503
H	6.971275	1.635476	1.360841
H	6.949107	-0.214732	-0.475919
H	5.522591	-0.412785	-1.490261
H	6.592495	0.971848	-1.710881
H	-2.105736	-2.049851	0.343319
H	-2.645404	-2.223296	-1.323653
H	-1.294148	2.410174	0.336474
H	-2.816473	3.020166	-0.303608
H	-1.545050	2.455541	-1.397452
H	-4.902608	2.322780	0.039780
H	-5.899085	0.878326	0.109842
H	-4.138431	1.941145	2.405618
H	-5.833452	0.933920	3.822344
H	-6.725069	0.289975	2.341754

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	1.336551
O1	C12	1.429762
O2	C10	1.207350
O3	C18	1.212381
C4	C6	1.522795
C4	C8	1.508260
C4	C7	1.507893
C4	C5	1.497274
C5	H23	1.086558
C5	C9	1.485707
C5	C6	1.508779
C6	H24	1.085160
C6	C10	1.474448
C7	H26	1.091923
C7	H25	1.087723
C7	H27	1.092175
C8	H29	1.089215
C8	H28	1.092000
C8	H30	1.091725
C9	H31	1.086536
C9	C11	1.335373
C11	C14	1.497745
C11	C13	1.498263
C12	H32	1.092251
C12	C15	1.523582
C12	C16	1.506074
C13	H33	1.093453
C13	H34	1.090152
C13	H35	1.093359
C14	H36	1.093365
C14	H38	1.093624
C14	H37	1.089130
C15	H40	1.090390
C15	C18	1.512021
C15	H39	1.092829
C16	C19	1.482404
C16	C17	1.342025
C17	C18	1.468953
C17	C20	1.494773
C19	H43	1.091954
C19	H42	1.088732
C19	H41	1.092655
C20	H45	1.092383
C20	C21	1.501145
C20	H44	1.092509
C21	C22	1.326981
C21	H46	1.086405
C22	H47	1.082528
C22	H48	1.084394

Solvation input


CPCM Dielectric	-0.02947444Eh
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	-965.42854083	Eh
Nuclear Repulsion	1765.52584231	Eh
Electronic Energy	-2730.95438314	Eh
One Electron Energy	-4817.24153613	Eh
Two Electron Energy	2086.28715299	Eh
Potential Energy	-1926.42539178	Eh
Kinetic Energy	960.99685095	Eh
Virial Ratio	2.00461156
Dispersion correction	-0.022206277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.66829	-22.71254	1.95575
y	4.67496	-3.31984	1.35512
z	5.55308	-5.12228	0.43079
μ [Debye]			6.14615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42854083	Eh
Final Single Point Energy	-965.45074711
CPCM Dielectric	-0.02947444	Eh
Nuclear Repulsion	1765.52584231	Eh
Dispersion correction	-0.022206277	Eh

Report data

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