Prallethrin_RS_CONF8_gas

Title:	Prallethrin_RS_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405615
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_CONF8_gas
O	-0.140746	-0.746210	0.956591
O	-1.399952	1.110293	0.928619
O	4.009074	-1.380632	2.890051
C	-3.713987	-0.771782	0.078490
C	-3.057100	-0.338008	-1.186046
C	-2.210894	-0.920525	-0.048927
C	-4.324798	0.234897	1.022493
C	-4.479582	-2.074762	0.042304
C	-2.952764	1.081918	-1.596588
C	-1.252911	-0.052147	0.659529
C	-2.152318	1.536870	-2.561081
C	0.924849	-0.081618	1.630797
C	-2.150317	2.982496	-2.954111
C	-1.196445	0.669584	-3.322455
C	1.618857	-1.034982	2.595615
C	2.000644	0.336921	0.657355
C	3.207806	-0.095066	1.041742
C	3.094902	-0.905961	2.266622
C	1.670046	1.149730	-0.539505
C	4.533684	0.158397	0.388367
C	4.620936	-0.402348	-0.953630
C	4.682590	-0.860548	-2.060902
H	-3.158379	-1.034478	-2.013721
H	-1.853431	-1.931964	-0.202925
H	-3.785251	1.175397	1.070948
H	-5.350995	0.445668	0.715494
H	-4.364239	-0.172908	2.033942
H	-5.510845	-1.904143	-0.271670
H	-4.038945	-2.791603	-0.651795
H	-4.504266	-2.540625	1.028847
H	-3.596424	1.791487	-1.089104
H	0.536378	0.801953	2.144548
H	1.304112	-2.065501	2.418536
H	1.428728	-0.812810	3.645646
H	-2.385339	3.103626	-4.014662
H	-2.872576	3.563048	-2.382112
H	-1.164527	3.428734	-2.800279
H	-1.470649	0.617616	-4.379396
H	-0.187924	1.089551	-3.288996
H	-1.141660	-0.348107	-2.940015
H	1.124213	0.543033	-1.265832
H	2.560125	1.527428	-1.038013
H	1.021640	1.987136	-0.279118
H	4.732611	1.233346	0.342739
H	5.320413	-0.271352	1.013359
H	4.744483	-1.276349	-3.037288

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	1.425387
O1	C10	1.344202
O2	C10	1.202205
O3	C18	1.204029
C4	C7	1.509183
C4	C6	1.515800
C4	C8	1.511688
C4	C5	1.489534
C5	C6	1.532459
C5	H23	1.086450
C5	C9	1.481763
C6	C10	1.474355
C6	H24	1.083745
C7	H25	1.085357
C7	H26	1.091674
C7	H27	1.091279
C8	H30	1.091286
C8	H28	1.091418
C8	H29	1.090777
C9	H31	1.084125
C9	C11	1.333395
C11	C13	1.498103
C11	C14	1.498522
C12	C16	1.510000
C12	H32	1.093411
C12	C15	1.523622
C13	H37	1.092966
C13	H36	1.088982
C13	H35	1.093012
C14	H38	1.093166
C14	H39	1.092981
C14	H40	1.088557
C15	C18	1.517759
C15	H34	1.089988
C15	H33	1.091966
C16	C17	1.338509
C16	C19	1.484058
C17	C20	1.499698
C17	C18	1.473305
C19	H41	1.092504
C19	H42	1.087845
C19	H43	1.090633
C20	H44	1.094152
C20	H45	1.092814
C20	C21	1.457053
C21	C22	1.199917
C22	H46	1.063038

Total SCF energy

	Value	Units
Total Energy	-964.14632675	Eh
Nuclear Repulsion	1800.87813536	Eh
Electronic Energy	-2765.02446212	Eh
One Electron Energy	-4886.41031815	Eh
Two Electron Energy	2121.38585604	Eh
Potential Energy	-1923.97185884	Eh
Kinetic Energy	959.82553209	Eh
Virial Ratio	2.00450165
Dispersion correction	-0.023101482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.40683	20.25557	-1.15126
y	5.96466	-5.73725	0.22740
z	-14.44611	13.48956	-0.95655
μ [Debye]			3.84820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14632675	Eh
Final Single Point Energy	-964.16942824
Nuclear Repulsion	1800.87813536	Eh
Dispersion correction	-0.023101482	Eh

Report data

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