Prallethrin_RR_CONF6_octanol

Title:	Prallethrin_RR_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405704
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_CONF6_octanol
O	0.424014	-1.031727	-0.207313
O	-0.577159	-0.481848	1.720477
O	4.949455	-1.667063	-0.982084
C	-3.120044	-1.595186	0.253815
C	-3.114312	-0.098578	0.196860
C	-1.882214	-0.871038	-0.247588
C	-3.122588	-2.266179	1.605529
C	-3.888069	-2.375001	-0.786481
C	-3.876748	0.678374	-0.798609
C	-0.647318	-0.770290	0.549402
C	-4.590162	1.774923	-0.524905
C	1.728775	-0.937255	0.366984
C	-5.322715	2.511717	-1.603895
C	-4.710277	2.348589	0.863269
C	2.656066	-1.976729	-0.246251
C	2.364162	0.393295	0.040889
C	3.593064	0.233156	-0.471943
C	3.893697	-1.195811	-0.618729
C	1.665537	1.665746	0.339603
C	4.580353	1.297929	-0.850337
C	4.998929	2.106258	0.288268
C	5.321196	2.776633	1.232289
H	-3.005275	0.377499	1.166218
H	-1.720228	-0.936070	-1.317946
H	-2.585305	-3.217156	1.572531
H	-4.150663	-2.483565	1.902168
H	-2.680845	-1.656471	2.390218
H	-3.808808	-1.949254	-1.785947
H	-4.947798	-2.415280	-0.525901
H	-3.522334	-3.402293	-0.839272
H	-3.838386	0.331097	-1.826697
H	1.668435	-1.055499	1.451455
H	2.223288	-2.405768	-1.153808
H	2.892190	-2.800852	0.426840
H	-6.395388	2.550459	-1.395168
H	-4.985451	3.550093	-1.667074
H	-5.186753	2.054134	-2.583979
H	-3.744767	2.671575	1.258494
H	-5.366647	3.218615	0.875502
H	-5.119769	1.627351	1.572933
H	2.257597	2.538910	0.072066
H	1.423315	1.729704	1.403757
H	0.718349	1.726194	-0.203892
H	5.459796	0.832390	-1.302569
H	4.156098	1.952495	-1.617242
H	5.613346	3.368059	2.071438

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	1.337430
O1	C12	1.428686
O2	C10	1.208113
O3	C18	1.211912
C4	C5	1.497702
C4	C7	1.509095
C4	C6	1.519216
C4	C8	1.510030
C5	C6	1.520623
C5	H23	1.085446
C5	C9	1.475101
C6	H24	1.084498
C6	C10	1.473198
C7	H26	1.091874
C7	H27	1.087482
C7	H25	1.092758
C8	H28	1.089254
C8	H29	1.092039
C8	H30	1.091732
C9	H31	1.085835
C9	C11	1.336523
C11	C14	1.506834
C11	C13	1.497905
C12	C16	1.510105
C12	H32	1.092566
C12	C15	1.521983
C13	H37	1.090153
C13	H35	1.093479
C13	H36	1.093601
C14	H38	1.092123
C14	H39	1.089916
C14	H40	1.091554
C15	H33	1.093175
C15	C18	1.510067
C15	H34	1.089947
C16	C19	1.482039
C16	C17	1.341209
C17	C18	1.467608
C17	C20	1.500554
C19	H42	1.093246
C19	H41	1.088360
C19	H43	1.093712
C20	C21	1.457746
C20	H45	1.093889
C20	H44	1.093005
C21	C22	1.201846
C22	H46	1.067383

Solvation input


CPCM Dielectric	-0.03056081Eh
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	-964.17275534	Eh
Nuclear Repulsion	1741.32064679	Eh
Electronic Energy	-2705.49340212	Eh
One Electron Energy	-4767.26192657	Eh
Two Electron Energy	2061.76852445	Eh
Potential Energy	-1923.92106376	Eh
Kinetic Energy	959.74830842	Eh
Virial Ratio	2.00461001
Dispersion correction	-0.020948422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.44085	30.23480	-2.20605
y	5.78942	-5.09787	0.69155
z	-0.30697	-0.08306	-0.39003
μ [Debye]			5.95944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17275534	Eh
Final Single Point Energy	-964.19370376
CPCM Dielectric	-0.03056081	Eh
Nuclear Repulsion	1741.32064679	Eh
Dispersion correction	-0.020948422	Eh

Report data

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