Prallethrin_RR_CONF83_octanol

Title:	Prallethrin_RR_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409836
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF83_octanol
O	0.183364	-0.942612	-0.242080
O	-0.371512	-2.772690	0.921233
O	4.006380	0.248678	-2.458299
C	-2.237617	0.300845	1.218621
C	-2.536936	0.032553	-0.226351
C	-1.995713	-1.084095	0.635421
C	-1.089727	1.215791	1.568632
C	-3.387908	0.405249	2.189353
C	-3.927106	-0.065540	-0.737168
C	-0.660938	-1.690908	0.465172
C	-4.576595	0.903361	-1.387935
C	1.515577	-1.402113	-0.490922
C	-5.979257	0.704995	-1.876744
C	-3.987419	2.248674	-1.681065
C	1.971068	-0.934213	-1.866169
C	2.482867	-0.769257	0.479392
C	3.464216	-0.116026	-0.159634
C	3.263248	-0.195672	-1.610473
C	2.312226	-0.912715	1.944251
C	4.623201	0.610858	0.454218
C	4.201205	1.797710	1.188395
C	3.828915	2.761455	1.802527
H	-1.820441	0.469806	-0.914808
H	-2.721950	-1.825147	0.953131
H	-1.465542	2.232823	1.700550
H	-0.318817	1.257033	0.802744
H	-0.620972	0.920428	2.509878
H	-4.187995	-0.302568	1.974189
H	-3.819583	1.408160	2.161792
H	-3.048512	0.219805	3.210487
H	-4.448168	-1.002329	-0.559444
H	1.555808	-2.489827	-0.401487
H	1.248754	-0.250449	-2.318088
H	2.123766	-1.755058	-2.567530
H	-6.362358	-0.287239	-1.638230
H	-6.656032	1.442458	-1.436789
H	-6.041771	0.838531	-2.960149
H	-4.612898	3.039891	-1.259323
H	-2.981986	2.378835	-1.283888
H	-3.949104	2.431635	-2.758351
H	3.205551	-0.619813	2.492037
H	2.064313	-1.939573	2.212127
H	1.491870	-0.284643	2.299145
H	5.170833	-0.052360	1.129431
H	5.329966	0.900888	-0.326793
H	3.499878	3.631235	2.324798

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	1.431033
O1	C10	1.331540
O2	C10	1.209137
O3	C18	1.211817
C4	C6	1.522070
C4	C8	1.508771
C4	C5	1.499839
C4	C7	1.509068
C5	H23	1.085600
C5	C6	1.510787
C5	C9	1.484294
C6	H24	1.085135
C6	C10	1.476086
C7	H27	1.092206
C7	H25	1.092242
C7	H26	1.087468
C8	H30	1.091922
C8	H28	1.089697
C8	H29	1.092215
C9	H31	1.086584
C9	C11	1.335703
C11	C13	1.498581
C11	C14	1.497638
C12	C16	1.509194
C12	H32	1.092126
C12	C15	1.522402
C13	H36	1.093360
C13	H37	1.093392
C13	H35	1.090038
C14	H40	1.093384
C14	H39	1.088847
C14	H38	1.093213
C15	H33	1.092475
C15	H34	1.090418
C15	C18	1.510150
C16	C19	1.481725
C16	C17	1.340937
C17	C18	1.466856
C17	C20	1.499474
C19	H42	1.089796
C19	H41	1.088067
C19	H43	1.092432
C20	H45	1.092526
C20	C21	1.457983
C20	H44	1.093468
C21	C22	1.201899
C22	H46	1.066560

Solvation input


CPCM Dielectric	-0.03184412Eh
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	-964.17053393	Eh
Nuclear Repulsion	1785.91365705	Eh
Electronic Energy	-2750.08419098	Eh
One Electron Energy	-4856.17121641	Eh
Two Electron Energy	2106.08702542	Eh
Potential Energy	-1923.93963093	Eh
Kinetic Energy	959.76909699	Eh
Virial Ratio	2.00458593
Dispersion correction	-0.023092616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.68269	24.34976	-1.33293
y	9.61381	-9.19644	0.41737
z	4.99924	-4.03422	0.96502
μ [Debye]			4.31519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17053393	Eh
Final Single Point Energy	-964.19362655
CPCM Dielectric	-0.03184412	Eh
Nuclear Repulsion	1785.91365705	Eh
Dispersion correction	-0.023092616	Eh

Report data

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