Bioresmethrin_CONF318_octanol

Title:	Bioresmethrin_CONF318_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454535
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF318_octanol
O	-0.895763	1.381350	1.235276
O	-2.217104	1.647066	-0.548394
O	1.879729	2.155851	-2.160999
C	-4.084717	-0.168791	1.261157
C	-3.548081	-0.942696	0.093288
C	-2.592173	-0.168881	0.967540
C	-4.920147	1.058673	0.995864
C	-4.512293	-0.922545	2.496561
C	-3.491758	-2.424820	0.091537
C	-1.910620	1.032953	0.446680
C	-4.307086	-3.229397	-0.596481
C	-4.157957	-4.719405	-0.535941
C	-5.424810	-2.741792	-1.466181
C	-0.124156	2.538408	0.875069
C	0.865962	2.238879	-0.192360
C	2.093607	1.510205	-0.056151
C	0.793967	2.596868	-1.494704
C	2.668041	1.492453	-1.282474
C	3.933781	0.922733	-1.820561
C	4.716308	0.204597	-0.756399
C	5.752299	0.844313	-0.083699
C	4.399600	-1.106374	-0.409703
C	6.461598	0.187857	0.913644
C	5.104476	-1.764571	0.587843
C	6.139213	-1.118594	1.252225
H	-3.745171	-0.480697	-0.869688
H	-1.998093	-0.751072	1.664525
H	-4.795668	1.800458	1.788038
H	-4.691547	1.539144	0.046688
H	-5.976560	0.782797	0.971645
H	-5.522998	-1.318004	2.372570
H	-3.857060	-1.762400	2.726482
H	-4.520562	-0.262888	3.366655
H	-2.723946	-2.883475	0.708545
H	-3.334248	-5.026527	0.108715
H	-3.980161	-5.138144	-1.530353
H	-5.071306	-5.191170	-0.163148
H	-5.300846	-3.091098	-2.494786
H	-5.516722	-1.657217	-1.490351
H	-6.380678	-3.144471	-1.119973
H	0.380880	2.823239	1.797394
H	-0.779272	3.361558	0.586500
H	2.488308	1.069227	0.845809
H	0.064635	3.151279	-2.064732
H	4.541309	1.724586	-2.250890
H	3.704261	0.238016	-2.643173
H	6.009398	1.864613	-0.343760
H	3.595185	-1.617302	-0.926445
H	7.268805	0.697751	1.424138
H	4.848558	-2.785026	0.843620
H	6.692714	-1.632422	2.027801

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	1.331615
O1	C14	1.436631
O2	C10	1.208817
O3	C18	1.354008
O3	C17	1.348082
C4	C7	1.508308
C4	C8	1.509036
C4	C5	1.500275
C4	C6	1.521150
C5	C6	1.508929
C5	H26	1.086099
C5	C9	1.483195
C6	C10	1.476555
C6	H27	1.085203
C7	H28	1.092373
C7	H30	1.092109
C7	H29	1.088139
C8	H31	1.092376
C8	H33	1.091915
C8	H32	1.089748
C9	H34	1.086554
C9	C11	1.336216
C11	C12	1.498676
C11	C13	1.497813
C12	H37	1.093500
C12	H35	1.090138
C12	H36	1.093531
C13	H38	1.093348
C13	H39	1.088731
C13	H40	1.093478
C14	C15	1.486424
C14	H41	1.089437
C14	H42	1.090883
C15	C16	1.434096
C15	C17	1.352568
C16	H43	1.078787
C16	C18	1.354311
C17	H44	1.078994
C18	C19	1.488696
C19	H46	1.094627
C19	C20	1.503499
C19	H45	1.094185
C20	C22	1.392533
C20	C21	1.391057
C21	C23	1.388788
C21	H47	1.083856
C22	C24	1.387505
C22	H48	1.084045
C23	H49	1.082672
C23	C25	1.387582
C24	C25	1.389018
C24	H50	1.082702
C25	H51	1.082544

Solvation input


CPCM Dielectric	-0.02444016Eh
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	-1079.75468936	Eh
Nuclear Repulsion	2049.34464734	Eh
Electronic Energy	-3129.09933670	Eh
One Electron Energy	-5537.98389105	Eh
Two Electron Energy	2408.88455435	Eh
Potential Energy	-2154.61015278	Eh
Kinetic Energy	1074.85546342	Eh
Virial Ratio	2.00455803
Dispersion correction	-0.022127089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.68797	26.80695	0.11899
y	-17.16169	16.60765	-0.55404
z	5.22256	-4.38497	0.83759
μ [Debye]			2.57045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75468936	Eh
Final Single Point Energy	-1079.77681645
CPCM Dielectric	-0.02444016	Eh
Nuclear Repulsion	2049.34464734	Eh
Dispersion correction	-0.022127089	Eh

Report data

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