Prallethrin_RS_CONF35_water

Title:	Prallethrin_RS_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445663
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_RS_CONF35_water
O	-0.096161	-0.717748	1.157343
O	-1.358905	1.131191	1.178143
O	4.108940	-1.485557	2.834148
C	-3.628461	-0.638501	0.022548
C	-2.791929	-0.358398	-1.185860
C	-2.137228	-0.875305	0.106547
C	-4.311795	0.472715	0.781445
C	-4.453217	-1.904735	-0.010727
C	-2.539680	0.994860	-1.710927
C	-1.204992	-0.026533	0.862715
C	-2.348648	1.274565	-3.005171
C	0.979058	-0.070634	1.842076
C	-2.135180	2.684685	-3.462432
C	-2.352975	0.230855	-4.090277
C	1.720255	-1.078144	2.709527
C	2.009006	0.434364	0.860221
C	3.232989	-0.031356	1.151650
C	3.164680	-0.939626	2.298828
C	1.638725	1.355958	-0.239248
C	4.519292	0.283439	0.447770
C	4.594431	-0.342454	-0.866963
C	4.636661	-0.852446	-1.954626
H	-2.829428	-1.131573	-1.945421
H	-1.830947	-1.913425	0.059975
H	-5.327525	0.589853	0.399460
H	-4.390353	0.222562	1.840729
H	-3.825910	1.440127	0.703693
H	-4.659536	-2.261871	1.000086
H	-5.410820	-1.723049	-0.501977
H	-3.948218	-2.706176	-0.551097
H	-2.527793	1.820457	-1.009522
H	0.598626	0.762008	2.437476
H	1.388189	-2.099834	2.512205
H	1.598586	-0.895824	3.777277
H	-2.156855	3.395470	-2.636651
H	-1.174698	2.787748	-3.973989
H	-2.899822	2.981641	-4.185192
H	-2.005581	0.647876	-5.035406
H	-1.711783	-0.619973	-3.855100
H	-3.356365	-0.163752	-4.266060
H	2.507090	1.704621	-0.794554
H	1.106336	2.225052	0.150225
H	0.966622	0.865300	-0.947901
H	4.632873	1.364721	0.335620
H	5.363441	-0.050409	1.055328
H	4.673338	-1.307300	-2.918997

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	1.429584
O1	C10	1.339436
O2	C10	1.209756
O3	C18	1.215004
C4	C6	1.512253
C4	C8	1.511515
C4	C5	1.496160
C4	C7	1.509195
C5	H23	1.084499
C5	C6	1.538227
C5	C9	1.473307
C6	H24	1.083361
C6	C10	1.470125
C7	H26	1.091252
C7	H27	1.085364
C7	H25	1.091486
C8	H29	1.091485
C8	H28	1.091722
C8	H30	1.090565
C9	H31	1.083384
C9	C11	1.337832
C11	C13	1.497696
C11	C14	1.505591
C12	C15	1.522143
C12	C16	1.509919
C12	H32	1.092027
C13	H35	1.089770
C13	H37	1.093271
C13	H36	1.093087
C14	H38	1.089889
C14	H39	1.091029
C14	H40	1.092431
C15	C18	1.508053
C15	H34	1.090016
C15	H33	1.092270
C16	C17	1.341626
C16	C19	1.481646
C17	C20	1.499706
C17	C18	1.464800
C19	H42	1.091078
C19	H41	1.088112
C19	H43	1.093004
C20	H44	1.093000
C20	C21	1.458050
C20	H45	1.092323
C21	C22	1.202034
C22	H46	1.066887

Solvation input


CPCM Dielectric	-0.03754272Eh
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	-964.15952755	Eh
Nuclear Repulsion	1779.44299231	Eh
Electronic Energy	-2743.60251986	Eh
One Electron Energy	-4843.80415212	Eh
Two Electron Energy	2100.20163226	Eh
Potential Energy	-1923.92277117	Eh
Kinetic Energy	959.76324362	Eh
Virial Ratio	2.00458059
Dispersion correction	-0.021868616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.63058	21.92062	-1.70996
y	5.83725	-5.48497	0.35228
z	-17.05160	15.64075	-1.41084
μ [Debye]			5.70550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15952755	Eh
Final Single Point Energy	-964.18139617
CPCM Dielectric	-0.03754272	Eh
Nuclear Repulsion	1779.44299231	Eh
Dispersion correction	-0.021868616	Eh

Report data

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