Prallethrin_RR_CONF101_water

Title:	Prallethrin_RR_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405686
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_CONF101_water
O	0.067923	-0.764049	-0.258207
O	-0.565357	-2.786455	0.463601
O	3.745633	0.924296	-2.284211
C	-2.162339	0.276582	1.577306
C	-2.547144	0.348130	0.134952
C	-2.057018	-0.972949	0.716454
C	-0.927859	1.017202	2.034498
C	-3.229211	0.223950	2.645125
C	-3.942853	0.471368	-0.332460
C	-0.791088	-1.605456	0.309259
C	-4.328553	0.775216	-1.576700
C	1.346275	-1.219375	-0.712386
C	-5.782684	0.898117	-1.919780
C	-3.398451	1.010242	-2.727862
C	1.753777	-0.420716	-1.942758
C	2.400317	-0.913764	0.324213
C	3.361236	-0.119894	-0.170717
C	3.058720	0.231653	-1.560306
C	2.311852	-1.469243	1.694366
C	4.576057	0.393249	0.541613
C	4.253320	1.506856	1.425775
C	3.968665	2.416642	2.158358
H	-1.813482	0.850086	-0.484997
H	-2.822304	-1.713314	0.920472
H	-0.204706	1.191048	1.241436
H	-0.424982	0.481272	2.842140
H	-1.218705	1.994226	2.425062
H	-4.079461	-0.398542	2.369680
H	-3.603422	1.225730	2.864557
H	-2.814322	-0.183034	3.568941
H	-4.720486	0.299085	0.405484
H	1.312101	-2.291378	-0.915248
H	1.016786	0.343272	-2.198056
H	1.887544	-1.048125	-2.824610
H	-6.006100	1.887449	-2.327669
H	-6.066376	0.176848	-2.690576
H	-6.425424	0.737872	-1.054349
H	-3.640230	0.333175	-3.550887
H	-3.516122	2.023112	-3.121286
H	-2.347635	0.866474	-2.484399
H	3.215820	-1.284285	2.271332
H	2.132383	-2.544793	1.664336
H	1.475633	-1.022345	2.238405
H	5.037607	-0.406044	1.126476
H	5.325527	0.713041	-0.185768
H	3.716259	3.224276	2.808367

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	1.431008
O1	C10	1.329618
O2	C10	1.212244
O3	C18	1.214760
C4	C6	1.521015
C4	C8	1.510372
C4	C5	1.494516
C4	C7	1.510458
C5	C9	1.477046
C5	C6	1.524342
C5	H23	1.083770
C6	H24	1.084171
C6	C10	1.472566
C7	H27	1.091654
C7	H25	1.087253
C7	H26	1.091967
C8	H28	1.089170
C8	H30	1.091423
C8	H29	1.091672
C9	C11	1.337618
C9	H31	1.085797
C11	C13	1.499102
C11	C14	1.498500
C12	C16	1.509616
C12	C15	1.522409
C12	H32	1.091564
C13	H35	1.093191
C13	H37	1.089846
C13	H36	1.093086
C14	H39	1.092948
C14	H40	1.088190
C14	H38	1.092816
C15	H34	1.090504
C15	H33	1.091792
C15	C18	1.508221
C16	C17	1.341101
C16	C19	1.481115
C17	C18	1.464943
C17	C20	1.498839
C19	H41	1.088236
C19	H43	1.093142
C19	H42	1.090834
C20	H45	1.092271
C20	C21	1.458089
C20	H44	1.092686
C21	C22	1.202255
C22	H46	1.067002

Solvation input


CPCM Dielectric	-0.04057961Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.16117167	Eh
Nuclear Repulsion	1794.09941896	Eh
Electronic Energy	-2758.26059063	Eh
One Electron Energy	-4872.53224943	Eh
Two Electron Energy	2114.27165880	Eh
Potential Energy	-1923.92968432	Eh
Kinetic Energy	959.76851265	Eh
Virial Ratio	2.00457679
Dispersion correction	-0.022846971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.13033	21.96222	-1.16811
y	5.25272	-5.38256	-0.12984
z	4.33839	-3.37469	0.96370
μ [Debye]			3.86325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16117167	Eh
Final Single Point Energy	-964.18401864
CPCM Dielectric	-0.04057961	Eh
Nuclear Repulsion	1794.09941896	Eh
Dispersion correction	-0.022846971	Eh

Report data

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