Prallethrin_RS_CONF53_octanol

Title:	Prallethrin_RS_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409728
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_CONF53_octanol
O	-0.641528	0.119334	0.882003
O	-1.576963	-1.253053	2.364960
O	3.149720	-1.842664	-0.407499
C	-3.408566	0.828783	-0.125412
C	-2.969324	-0.363281	-0.902944
C	-2.928915	-0.396902	0.631512
C	-2.621393	2.116235	-0.154596
C	-4.897975	1.069166	-0.025103
C	-1.745300	-0.373595	-1.741772
C	-1.673047	-0.549231	1.383990
C	-1.110539	-1.480274	-2.135880
C	0.647494	-0.090996	1.464522
C	0.078683	-1.418667	-3.043468
C	-1.533960	-2.855307	-1.715758
C	1.262772	-1.428344	1.064213
C	1.545103	0.953302	0.851096
C	2.530158	0.401200	0.129965
C	2.421572	-1.061914	0.166575
C	1.314844	2.395610	1.102690
C	3.614619	1.111548	-0.623753
C	4.476256	1.895500	0.252172
C	5.171671	2.543494	0.987432
H	-3.775762	-0.981496	-1.289009
H	-3.718861	-0.980494	1.090046
H	-1.563000	1.992656	-0.363522
H	-3.028823	2.768169	-0.930311
H	-2.715555	2.645884	0.795334
H	-5.145690	1.630564	0.878133
H	-5.250457	1.646933	-0.882153
H	-5.463197	0.136459	-0.001567
H	-1.372790	0.585611	-2.088341
H	0.590784	0.038172	2.548598
H	0.567119	-2.089360	0.543873
H	1.636865	-1.977856	1.930251
H	0.314904	-0.398102	-3.345440
H	0.964057	-1.842224	-2.561362
H	-0.087361	-2.007515	-3.950016
H	-0.666428	-3.492952	-1.533603
H	-2.144608	-2.856497	-0.813533
H	-2.113475	-3.343776	-2.504888
H	0.253462	2.628603	1.186766
H	1.746982	3.025646	0.326562
H	1.777103	2.679389	2.052575
H	4.220544	0.383578	-1.168381
H	3.178183	1.769814	-1.380856
H	5.796869	3.115773	1.635125

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	1.327781
O1	C12	1.430086
O2	C10	1.211156
O3	C18	1.212160
C4	C5	1.489465
C4	C8	1.512014
C4	C7	1.509313
C4	C6	1.518322
C5	H23	1.087004
C5	C6	1.535356
C5	C9	1.483905
C6	H24	1.083904
C6	C10	1.471948
C7	H25	1.085872
C7	H26	1.092131
C7	H27	1.091678
C8	H28	1.091955
C8	H30	1.090858
C8	H29	1.092059
C9	C11	1.335283
C9	H31	1.085795
C11	C14	1.498834
C11	C13	1.497251
C12	C15	1.525554
C12	H32	1.093216
C12	C16	1.507498
C13	H37	1.093683
C13	H36	1.093487
C13	H35	1.090202
C14	H38	1.091963
C14	H40	1.094151
C14	H39	1.089450
C15	C18	1.510908
C15	H34	1.091756
C15	H33	1.091618
C16	C17	1.339843
C16	C19	1.482083
C17	C20	1.499580
C17	C18	1.467595
C19	H43	1.093844
C19	H41	1.089902
C19	H42	1.089065
C20	H45	1.094073
C20	C21	1.457479
C20	H44	1.092568
C21	C22	1.201709
C22	H46	1.066716

Solvation input


CPCM Dielectric	-0.03215455Eh
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	-964.16688679	Eh
Nuclear Repulsion	1868.40456112	Eh
Electronic Energy	-2832.57144792	Eh
One Electron Energy	-5021.37543136	Eh
Two Electron Energy	2188.80398344	Eh
Potential Energy	-1923.94172129	Eh
Kinetic Energy	959.77483449	Eh
Virial Ratio	2.00457613
Dispersion correction	-0.026184382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.06108	13.80733	-1.25375
y	4.93758	-3.02797	1.90961
z	-9.64815	9.25528	-0.39288
μ [Debye]			5.89173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16688679	Eh
Final Single Point Energy	-964.19307118
CPCM Dielectric	-0.03215455	Eh
Nuclear Repulsion	1868.40456112	Eh
Dispersion correction	-0.026184382	Eh

Report data

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