Prallethrin_RS_CONF30_octanol

Title:	Prallethrin_RS_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405597
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_CONF30_octanol
O	-0.467960	-0.226245	0.343722
O	-1.313383	-0.360177	2.408415
O	3.887415	-0.862825	-1.067334
C	-3.160651	1.014486	-0.432415
C	-3.186126	-0.425617	-0.811043
C	-2.802624	-0.028175	0.616100
C	-2.120544	1.949323	-1.000304
C	-4.488784	1.698662	-0.204181
C	-2.240171	-1.033700	-1.777340
C	-1.470959	-0.215327	1.216944
C	-1.999356	-2.345253	-1.843691
C	0.868987	-0.443276	0.794148
C	-1.082632	-2.925740	-2.875138
C	-2.627444	-3.313231	-0.879930
C	1.640833	-1.258891	-0.234639
C	1.622135	0.860087	0.902962
C	2.784893	0.809004	0.236597
C	2.920387	-0.484861	-0.441694
C	1.099358	1.984380	1.713909
C	3.846960	1.865693	0.164502
C	4.531678	2.055391	1.437396
C	5.084245	2.212886	2.492990
H	-4.177823	-0.872751	-0.832404
H	-3.575076	-0.196159	1.357738
H	-2.508235	2.411938	-1.910488
H	-1.904339	2.754870	-0.295648
H	-1.179374	1.472117	-1.258348
H	-5.234195	1.018363	0.210136
H	-4.384374	2.537776	0.486729
H	-4.884541	2.090465	-1.143612
H	-1.753517	-0.373875	-2.489360
H	0.859177	-0.940711	1.766872
H	1.101459	-1.310905	-1.184244
H	1.841929	-2.281872	0.083985
H	-1.602699	-3.661349	-3.495267
H	-0.667984	-2.163428	-3.535062
H	-0.249829	-3.457346	-2.406416
H	-3.702261	-3.416412	-1.051828
H	-2.192662	-4.308991	-0.969114
H	-2.504442	-2.992348	0.157041
H	0.945147	1.671037	2.748807
H	0.129463	2.319370	1.338425
H	1.769908	2.841503	1.714193
H	4.580270	1.592756	-0.598144
H	3.413464	2.816699	-0.156166
H	5.573857	2.348545	3.431171

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	1.427380
O1	C10	1.329903
O2	C10	1.210543
O3	C18	1.212199
C4	C7	1.509384
C4	C6	1.521417
C4	C8	1.511332
C4	C5	1.489263
C5	H23	1.088048
C5	C9	1.482675
C5	C6	1.530285
C6	C10	1.472878
C6	H24	1.083941
C7	H26	1.091875
C7	H25	1.092132
C7	H27	1.086330
C8	H29	1.091957
C8	H28	1.090918
C8	H30	1.092091
C9	C11	1.335128
C9	H31	1.085898
C11	C13	1.497074
C11	C14	1.503433
C12	C16	1.509247
C12	C15	1.522950
C12	H32	1.092579
C13	H36	1.090207
C13	H37	1.093557
C13	H35	1.093687
C14	H39	1.090196
C14	H40	1.092430
C14	H38	1.093356
C15	H34	1.090161
C15	H33	1.093334
C15	C18	1.509719
C16	C19	1.481542
C16	C17	1.341141
C17	C18	1.467148
C17	C20	1.499925
C19	H43	1.088254
C19	H41	1.092236
C19	H42	1.092659
C20	C21	1.457767
C20	H44	1.092642
C20	H45	1.093233
C21	C22	1.201838
C22	H46	1.066915

Solvation input


CPCM Dielectric	-0.03230545Eh
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	-964.16615602	Eh
Nuclear Repulsion	1834.52683704	Eh
Electronic Energy	-2798.69299306	Eh
One Electron Energy	-4953.41270332	Eh
Two Electron Energy	2154.71971026	Eh
Potential Energy	-1923.92619155	Eh
Kinetic Energy	959.76003553	Eh
Virial Ratio	2.00459086
Dispersion correction	-0.024858325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.30996	17.44354	-1.86642
y	-0.14925	0.92120	0.77195
z	-8.09176	7.68007	-0.41169
μ [Debye]			5.23937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16615602	Eh
Final Single Point Energy	-964.19101434
CPCM Dielectric	-0.03230545	Eh
Nuclear Repulsion	1834.52683704	Eh
Dispersion correction	-0.024858325	Eh

Report data

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