Prallethrin_RR_CONF98_octanol

Title:	Prallethrin_RR_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462533
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF98_octanol
O	0.076396	-0.616646	-0.114838
O	-0.209281	-2.319149	1.308235
O	3.892391	0.564562	-2.458313
C	-2.515811	0.438585	1.227624
C	-2.767479	-0.040795	-0.172300
C	-2.066140	-0.952852	0.810434
C	-1.518861	1.551469	1.441313
C	-3.664970	0.489552	2.204526
C	-4.122246	-0.410508	-0.639558
C	-0.654483	-1.370838	0.704767
C	-4.811441	0.186695	-1.616600
C	1.461197	-0.914096	-0.304423
C	-6.184101	-0.288718	-1.986869
C	-4.318813	1.356055	-2.413667
C	1.876751	-0.578665	-1.729781
C	2.335540	-0.048213	0.570784
C	3.289937	0.561890	-0.147239
C	3.137170	0.236623	-1.569173
C	2.148943	0.003929	2.039550
C	4.401426	1.432482	0.358064
C	5.438544	0.663867	1.035923
C	6.282987	0.027891	1.607574
H	-2.122873	0.413935	-0.916784
H	-2.674256	-1.750472	1.224664
H	-1.014784	1.450727	2.404940
H	-2.042082	2.510034	1.448791
H	-0.759315	1.607106	0.664675
H	-3.294871	0.489064	3.231833
H	-4.349325	-0.352030	2.102540
H	-4.244061	1.404821	2.062927
H	-4.594493	-1.242296	-0.124158
H	1.648100	-1.966289	-0.077281
H	1.121932	0.034315	-2.229030
H	2.047459	-1.458664	-2.350084
H	-6.496867	-1.149454	-1.395372
H	-6.925014	0.503065	-1.845747
H	-6.232954	-0.570925	-3.042155
H	-4.273958	1.109721	-3.477916
H	-5.012378	2.196450	-2.324310
H	-3.335092	1.711876	-2.112717
H	2.269666	-0.991004	2.473942
H	1.143530	0.341545	2.299329
H	2.859240	0.672658	2.521819
H	4.846924	1.978816	-0.476588
H	4.009388	2.188477	1.043282
H	7.031036	-0.543880	2.109051

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	1.429018
O1	C10	1.332194
O2	C10	1.208996
O3	C18	1.211806
C4	C7	1.509332
C4	C8	1.509139
C4	C5	1.500976
C4	C6	1.520641
C5	C9	1.480004
C5	C6	1.513106
C5	H23	1.084690
C6	H24	1.085168
C6	C10	1.476026
C7	H27	1.087737
C7	H26	1.092091
C7	H25	1.092163
C8	H28	1.091940
C8	H30	1.092298
C8	H29	1.089497
C9	H31	1.086520
C9	C11	1.336507
C11	C13	1.499104
C11	C14	1.498466
C12	C16	1.510039
C12	H32	1.092537
C12	C15	1.522118
C13	H37	1.093461
C13	H35	1.090210
C13	H36	1.093521
C14	H40	1.088525
C14	H38	1.093306
C14	H39	1.093289
C15	H34	1.090099
C15	C18	1.509684
C15	H33	1.093044
C16	C19	1.481489
C16	C17	1.341140
C17	C20	1.499556
C17	C18	1.466640
C19	H41	1.092320
C19	H43	1.088257
C19	H42	1.091936
C20	H45	1.093044
C20	C21	1.458038
C20	H44	1.092517
C21	C22	1.201805
C22	H46	1.066761

Solvation input


CPCM Dielectric	-0.03312649Eh
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	-964.17128820	Eh
Nuclear Repulsion	1767.70823439	Eh
Electronic Energy	-2731.87952259	Eh
One Electron Energy	-4819.59138566	Eh
Two Electron Energy	2087.71186307	Eh
Potential Energy	-1923.93222713	Eh
Kinetic Energy	959.76093893	Eh
Virial Ratio	2.00459526
Dispersion correction	-0.022412141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.64531	26.75636	-1.88895
y	8.10595	-7.20602	0.89993
z	2.99281	-2.12693	0.86587
μ [Debye]			5.75578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1712882	Eh
Final Single Point Energy	-964.19370034
CPCM Dielectric	-0.03312649	Eh
Nuclear Repulsion	1767.70823439	Eh
Dispersion correction	-0.022412141	Eh

Report data

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