Prallethrin_RS_CONF58_octanol

Title:	Prallethrin_RS_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462636
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF58_octanol
O	-0.634518	0.128742	0.876372
O	-1.567939	-1.287716	2.318600
O	3.116895	-1.740169	-0.578171
C	-3.377342	0.854290	-0.157284
C	-2.987404	-0.374457	-0.904167
C	-2.929263	-0.363050	0.630009
C	-2.552645	2.116223	-0.238501
C	-4.857189	1.145367	-0.048262
C	-1.772998	-0.453419	-1.753938
C	-1.666473	-0.550002	1.363367
C	-1.174637	-1.592978	-2.110378
C	0.656529	-0.105902	1.446315
C	0.001159	-1.603612	-3.037461
C	-1.627019	-2.937881	-1.628332
C	1.274652	-1.417225	0.972057
C	1.550864	0.973023	0.890259
C	2.527225	0.464253	0.126907
C	2.411762	-0.997786	0.070408
C	1.323290	2.397054	1.231524
C	3.611144	1.214721	-0.587542
C	4.494469	1.917659	0.334802
C	5.205481	2.501138	1.108182
H	-3.818147	-0.976642	-1.262963
H	-3.731004	-0.910389	1.112184
H	-1.503624	1.955224	-0.467589
H	-2.958520	2.758576	-1.022976
H	-2.609831	2.674274	0.697951
H	-5.202304	1.702255	-0.921945
H	-5.451756	0.233105	0.016994
H	-5.074764	1.747514	0.836246
H	-1.378852	0.479864	-2.144822
H	0.599543	-0.036308	2.535644
H	0.573983	-2.063856	0.441055
H	1.675412	-1.997674	1.805674
H	0.268463	-0.602736	-3.377009
H	0.878665	-2.043227	-2.555864
H	-0.201158	-2.215408	-3.921125
H	-2.189075	-3.462714	-2.407119
H	-0.772008	-3.573548	-1.386918
H	-2.262826	-2.883636	-0.745246
H	1.795808	3.074830	0.522276
H	1.740849	2.608332	2.220228
H	0.260559	2.635240	1.282107
H	4.199206	0.520789	-1.192897
H	3.175416	1.934705	-1.286384
H	5.841147	3.015197	1.793551

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	1.327701
O1	C12	1.430628
O2	C10	1.210950
O3	C18	1.212023
C4	C6	1.517406
C4	C8	1.512137
C4	C7	1.509701
C4	C5	1.489867
C5	C6	1.535320
C5	H23	1.086966
C5	C9	1.484294
C6	H24	1.083910
C6	C10	1.472210
C7	H25	1.085747
C7	H26	1.092132
C7	H27	1.091620
C8	H30	1.091913
C8	H29	1.090867
C8	H28	1.092040
C9	C11	1.335545
C9	H31	1.085891
C11	C14	1.498593
C11	C13	1.497362
C12	C15	1.525308
C12	H32	1.093036
C12	C16	1.507684
C13	H37	1.093658
C13	H36	1.093258
C13	H35	1.090182
C14	H39	1.092427
C14	H38	1.094471
C14	H40	1.089511
C15	H34	1.091992
C15	H33	1.091344
C15	C18	1.510602
C16	C19	1.481930
C16	C17	1.339714
C17	C18	1.467679
C17	C20	1.499507
C19	H42	1.093860
C19	H43	1.090270
C19	H41	1.088892
C20	H44	1.092618
C20	H45	1.093899
C20	C21	1.457773
C21	C22	1.201708
C22	H46	1.066798

Solvation input


CPCM Dielectric	-0.03195659Eh
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	-964.16701713	Eh
Nuclear Repulsion	1866.70728149	Eh
Electronic Energy	-2830.87429862	Eh
One Electron Energy	-5018.02508246	Eh
Two Electron Energy	2187.15078384	Eh
Potential Energy	-1923.93987783	Eh
Kinetic Energy	959.77286070	Eh
Virial Ratio	2.00457833
Dispersion correction	-0.026083207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.11038	13.88185	-1.22852
y	4.51016	-2.64115	1.86900
z	-9.17022	8.92244	-0.24779
μ [Debye]			5.71981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16701713	Eh
Final Single Point Energy	-964.19310034
CPCM Dielectric	-0.03195659	Eh
Nuclear Repulsion	1866.70728149	Eh
Dispersion correction	-0.026083207	Eh

Report data

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